Molecule SMILES: [NH3+]C1CC1(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.55677, 1.64061, 1.35978
Dipole moment mu (Debye): 5.2138
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 913.4898
Zero-point vibrational energy (Hartree): 0.118918
Internal energy at 0 K (Hartree): -436.954216
Internal energy at 298.15 K (Hartree): -436.946514
Enthalpy at 298.15 K (Hartree): -436.94557
Free energy at 298.15 K (Hartree): -436.986138
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1435.501511071
Atomization energy at 298.15 K (kcal/mol): -1443.999237949
Atomization enthalpy at 298.15 K (kcal/mol): -1452.2967894561
Atomization free energy at 298.15 K (kcal/mol): -1334.641361992