Molecule SMILES: CC(O)C(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.04515, 1.38358, 0.87175
Dipole moment mu (Debye): 6.4044
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1327.3219
Zero-point vibrational energy (Hartree): 0.170907
Internal energy at 0 K (Hartree): -477.461886
Internal energy at 298.15 K (Hartree): -477.452282
Enthalpy at 298.15 K (Hartree): -477.451337
Free energy at 298.15 K (Hartree): -477.496565
Heat capacity at 298.15 K (cal/mol K): 35.796
Atomization energy at 0 K (kcal/mol): -1849.5357143251
Atomization energy at 298.15 K (kcal/mol): -1861.2833103141
Atomization enthalpy at 298.15 K (kcal/mol): -1872.544586828
Atomization free energy at 298.15 K (kcal/mol): -1714.53656561