Molecule SMILES: CC([NH3+])COCC([O-])=O
Rotational constants A, B, C (GHz): 2.49575, 1.11594, 0.9962
Dipole moment mu (Debye): 6.5976
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1291.833
Zero-point vibrational energy (Hartree): 0.170015
Internal energy at 0 K (Hartree): -477.445016
Internal energy at 298.15 K (Hartree): -477.435259
Enthalpy at 298.15 K (Hartree): -477.434315
Free energy at 298.15 K (Hartree): -477.479993
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1838.9496374951
Atomization energy at 298.15 K (kcal/mol): -1850.601224607
Atomization enthalpy at 298.15 K (kcal/mol): -1861.8631286301
Atomization free energy at 298.15 K (kcal/mol): -1704.137486462