Molecule SMILES: CC([NH3+])CC(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.06471, 0.9052, 0.74541
Dipole moment mu (Debye): 6.5709
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1526.4238
Zero-point vibrational energy (Hartree): 0.170454
Internal energy at 0 K (Hartree): -477.464665
Internal energy at 298.15 K (Hartree): -477.45488
Enthalpy at 298.15 K (Hartree): -477.453936
Free energy at 298.15 K (Hartree): -477.499905
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -1851.2795618361
Atomization energy at 298.15 K (kcal/mol): -1862.9135786961
Atomization enthalpy at 298.15 K (kcal/mol): -1874.1754827191
Atomization free energy at 298.15 K (kcal/mol): -1716.6324456701