Molecule SMILES: [NH3+]C1(C2CCC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.33475, 1.29288, 1.09424
Dipole moment mu (Debye): 5.3861
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1128.009
Zero-point vibrational energy (Hartree): 0.148796
Internal energy at 0 K (Hartree): -439.091395
Internal energy at 298.15 K (Hartree): -439.083288
Enthalpy at 298.15 K (Hartree): -439.082344
Free energy at 298.15 K (Hartree): -439.124049
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1754.0677500831
Atomization energy at 298.15 K (kcal/mol): -1764.9782490661
Atomization enthalpy at 298.15 K (kcal/mol): -1775.054161079
Atomization free energy at 298.15 K (kcal/mol): -1631.4248810871