Molecule SMILES: [NH3+]CC1CC1C([O-])=O
Rotational constants A, B, C (GHz): 4.05851, 1.3698, 1.154
Dipole moment mu (Debye): 11.542
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1038.7932
Zero-point vibrational energy (Hartree): 0.140204
Internal energy at 0 K (Hartree): -400.93789
Internal energy at 298.15 K (Hartree): -400.929814
Enthalpy at 298.15 K (Hartree): -400.92887
Free energy at 298.15 K (Hartree): -400.970612
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1561.590031986
Atomization energy at 298.15 K (kcal/mol): -1571.6308034951
Atomization enthalpy at 298.15 K (kcal/mol): -1581.1143470121
Atomization free energy at 298.15 K (kcal/mol): -1448.1169520071