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In our present work, methyl L-prolinate hydrochloride has been synthesized from L-proline amino acid and characterized by Fourier transform infrared and Fourier transform Raman spectra via experimental and computational methods. Ab initio Hartree-Fock and density functional theory (B3LYP) calculations have been made for the structure, and atomic charge distributions were also predicted for the title compound by using the 6-311þþG(d,p) basis set. Predicted vibrational frequencies have been assigned and compared with experimental Fourier transform infrared and Fourier transform Raman spectra. The thermodynamic properties such as heat capacity, enthalpy, entropy, and Gibbs energy have been calculated at different temperatures. The calculated highest occupied molecular orbital and lowest unoccupied molecular orbital energy show the charge transfer behavior within the molecule.

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