Molecule SMILES: [NH3+]C12CC1C(C2)C([O-])=O
Rotational constants A, B, C (GHz): 3.31222, 1.1955, 1.05215
Dipole moment mu (Debye): 5.8265
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1167.9581
Zero-point vibrational energy (Hartree): 0.148066
Internal energy at 0 K (Hartree): -439.080329
Internal energy at 298.15 K (Hartree): -439.07185
Enthalpy at 298.15 K (Hartree): -439.070906
Free energy at 298.15 K (Hartree): -439.113814
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1747.1237354891
Atomization energy at 298.15 K (kcal/mol): -1757.8008011241
Atomization enthalpy at 298.15 K (kcal/mol): -1767.876713137
Atomization free energy at 298.15 K (kcal/mol): -1625.0023264721