Molecule SMILES: [NH3+]C1C2CC1(O2)C([O-])=O
Rotational constants A, B, C (GHz): 2.53709, 1.63062, 1.18736
Dipole moment mu (Debye): 6.73
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1030.7887
Zero-point vibrational energy (Hartree): 0.124419
Internal energy at 0 K (Hartree): -474.972094
Internal energy at 298.15 K (Hartree): -474.96424
Enthalpy at 298.15 K (Hartree): -474.963295
Free energy at 298.15 K (Hartree): -475.004624
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1542.8720660251
Atomization energy at 298.15 K (kcal/mol): -1552.1635917881
Atomization enthalpy at 298.15 K (kcal/mol): -1561.0528842821
Atomization free energy at 298.15 K (kcal/mol): -1433.266324013