This study presents a comprehensive first-principles investigation of the structural, electronic, optical, mechanical, phonon, and thermodynamic properties of novel L3FO (L = K, Rb, Cs) anti-perovskites using density functional theory (DFT) within the GGA-PBE framework, supported by meta-GGA (RSCAN) and hybrid (HSE06) functionals. All compounds crystallize in a stable cubic (Pm-3 m) structure with negative formation energies and tolerance factors between 0.72–0.80, confirming thermodynamic and geometric stability. The calculated band gaps decrease systematically from K3FO (1.94 eV) to Cs3FO (1.42 eV) using HSE06, indicating indirect semiconducting behavior suitable for optoelectronic applications. Mulliken and Hirshfeld analyses reveal predominantly ionic bonding with oxygen-centered charge localization. Mechanical analyses demonstrate that Rb3FO possesses the highest stiffness and isotropy, while K3FO and Cs3FO exhibit moderate and soft elastic responses, respectively. Phonon spectra confirm the dynamic stability of K3FO and Rb3FO, whereas Cs3FO shows minor imaginary modes, suggesting marginal instability. Optical analyses reveal strong absorption in the ultraviolet region, with refractive indices and dielectric functions indicating enhanced polarizability for heavier cations. Thermodynamic and molecular dynamics results validate the structural robustness of L3FO compounds at elevated temperatures. These insights establish L3FO anti-perovskites as environmentally benign, stable, and tunable materials with promising potential for next-generation optoelectronic, thermoelectric, and renewable energy applications.