Molecule SMILES: [O-]C(=O)C1C[NH2+]CC=C1
Rotational constants A, B, C (GHz): 3.09362, 1.2039, 1.03573
Dipole moment mu (Debye): 13.2225
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1182.1717
Zero-point vibrational energy (Hartree): 0.150002
Internal energy at 0 K (Hartree): -439.065732
Internal energy at 298.15 K (Hartree): -439.057455
Enthalpy at 298.15 K (Hartree): -439.056511
Free energy at 298.15 K (Hartree): -439.099728
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1737.9639866161
Atomization energy at 298.15 K (kcal/mol): -1748.767809069
Atomization enthalpy at 298.15 K (kcal/mol): -1758.843721082
Atomization free energy at 298.15 K (kcal/mol): -1616.1632346981