Molecule SMILES: [NH3+]CCN1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.37762, 1.39821, 1.02218
Dipole moment mu (Debye): 5.6281
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1194.6703
Zero-point vibrational energy (Hartree): 0.160277
Internal energy at 0 K (Hartree): -456.340429
Internal energy at 298.15 K (Hartree): -456.331626
Enthalpy at 298.15 K (Hartree): -456.330682
Free energy at 298.15 K (Hartree): -456.374214
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1761.392035131
Atomization energy at 298.15 K (kcal/mol): -1772.7537130851
Atomization enthalpy at 298.15 K (kcal/mol): -1783.4226211031
Atomization free energy at 298.15 K (kcal/mol): -1632.4652910091