Molecule SMILES: [NH3+]C1C2CCC12C([O-])=O
Rotational constants A, B, C (GHz): 2.59971, 1.38555, 1.1262
Dipole moment mu (Debye): 14.4849
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1319
Electronic spatial extent r2 (Bohr^2): 1127.5849
Zero-point vibrational energy (Hartree): 0.148283
Internal energy at 0 K (Hartree): -439.010501
Internal energy at 298.15 K (Hartree): -439.001786
Enthalpy at 298.15 K (Hartree): -439.000842
Free energy at 298.15 K (Hartree): -439.044185
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1703.3060370371
Atomization energy at 298.15 K (kcal/mol): -1713.8350105481
Atomization enthalpy at 298.15 K (kcal/mol): -1723.910922561
Atomization free energy at 298.15 K (kcal/mol): -1581.3095023111