Molecule SMILES: CC([NH3+])(CO)C([O-])=O
Rotational constants A, B, C (GHz): 2.95841, 1.52753, 1.42391
Dipole moment mu (Debye): 4.4328
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 959.8065
Zero-point vibrational energy (Hartree): 0.141505
Internal energy at 0 K (Hartree): -438.168801
Internal energy at 298.15 K (Hartree): -438.159972
Enthalpy at 298.15 K (Hartree): -438.159028
Free energy at 298.15 K (Hartree): -438.201917
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1569.812909922
Atomization energy at 298.15 K (kcal/mol): -1579.380539645
Atomization enthalpy at 298.15 K (kcal/mol): -1588.8640831621
Atomization free energy at 298.15 K (kcal/mol): -1456.331044817