Molecule SMILES: [O-]C(=O)C[NH+]1CC=CC1
Rotational constants A, B, C (GHz): 4.31951, 0.92399, 0.88197
Dipole moment mu (Debye): 5.3527
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1334.7665
Zero-point vibrational energy (Hartree): 0.148441
Internal energy at 0 K (Hartree): -439.11627
Internal energy at 298.15 K (Hartree): -439.108015
Enthalpy at 298.15 K (Hartree): -439.10707
Free energy at 298.15 K (Hartree): -439.150076
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1769.677036458
Atomization energy at 298.15 K (kcal/mol): -1780.494664109
Atomization enthalpy at 298.15 K (kcal/mol): -1790.569948613
Atomization free energy at 298.15 K (kcal/mol): -1647.75705783