Molecule SMILES: [NH3+]C12CCC1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.51083, 1.4721, 1.18336
Dipole moment mu (Debye): 4.8911
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1092.2253
Zero-point vibrational energy (Hartree): 0.148002
Internal energy at 0 K (Hartree): -439.080798
Internal energy at 298.15 K (Hartree): -439.072243
Enthalpy at 298.15 K (Hartree): -439.071299
Free energy at 298.15 K (Hartree): -439.114643
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1747.4180372101
Atomization energy at 298.15 K (kcal/mol): -1758.0474121611
Atomization enthalpy at 298.15 K (kcal/mol): -1768.1233241741
Atomization free energy at 298.15 K (kcal/mol): -1625.5225314331