Molecule SMILES: [NH3+]C1C2CC1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.2995, 1.23498, 1.0111
Dipole moment mu (Debye): 15.6361
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.1584
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1262
Electronic spatial extent r2 (Bohr^2): 1176.161
Zero-point vibrational energy (Hartree): 0.148532
Internal energy at 0 K (Hartree): -438.980256
Internal energy at 298.15 K (Hartree): -438.972133
Enthalpy at 298.15 K (Hartree): -438.971188
Free energy at 298.15 K (Hartree): -439.01356
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1684.3270273321
Atomization energy at 298.15 K (kcal/mol): -1695.2274861711
Atomization enthalpy at 298.15 K (kcal/mol): -1705.302770675
Atomization free energy at 298.15 K (kcal/mol): -1562.0920391861