Molecule SMILES: [O-]C(=O)C1CC=CC[NH2+]1
Rotational constants A, B, C (GHz): 3.35834, 1.20697, 0.92021
Dipole moment mu (Debye): 4.6832
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1227.7204
Zero-point vibrational energy (Hartree): 0.150302
Internal energy at 0 K (Hartree): -439.127706
Internal energy at 298.15 K (Hartree): -439.11985
Enthalpy at 298.15 K (Hartree): -439.118906
Free energy at 298.15 K (Hartree): -439.160403
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1776.8532293821
Atomization energy at 298.15 K (kcal/mol): -1787.921233124
Atomization enthalpy at 298.15 K (kcal/mol): -1797.997145137
Atomization free energy at 298.15 K (kcal/mol): -1654.237343273