Molecule SMILES: [NH3+]CC1CCC1C([O-])=O
Rotational constants A, B, C (GHz): 2.44392, 1.30546, 0.95911
Dipole moment mu (Debye): 15.5117
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.1573
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1225
Electronic spatial extent r2 (Bohr^2): 1255.1232
Zero-point vibrational energy (Hartree): 0.171539
Internal energy at 0 K (Hartree): -440.227148
Internal energy at 298.15 K (Hartree): -440.217821
Enthalpy at 298.15 K (Hartree): -440.216877
Free energy at 298.15 K (Hartree): -440.262104
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1838.9113594461
Atomization energy at 298.15 K (kcal/mol): -1850.8334029371
Atomization enthalpy at 298.15 K (kcal/mol): -1862.0953069601
Atomization free energy at 298.15 K (kcal/mol): -1704.3420543961