Molecule SMILES: [NH3+]CC(C1CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.24024, 1.30679, 0.88285
Dipole moment mu (Debye): 5.719
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1304.0947
Zero-point vibrational energy (Hartree): 0.160372
Internal energy at 0 K (Hartree): -456.345771
Internal energy at 298.15 K (Hartree): -456.336661
Enthalpy at 298.15 K (Hartree): -456.335717
Free energy at 298.15 K (Hartree): -456.380257
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1764.7441882091
Atomization energy at 298.15 K (kcal/mol): -1775.9132209001
Atomization enthalpy at 298.15 K (kcal/mol): -1786.5821289181
Atomization free energy at 298.15 K (kcal/mol): -1636.257327896