Molecule SMILES: [NH3+]C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 4.74856, 2.17547, 1.74151
Dipole moment mu (Debye): 6.4106
Isotropic polarizability alpha (Bohr^3): 54.14
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 721.2983
Zero-point vibrational energy (Hartree): 0.114969
Internal energy at 0 K (Hartree): -361.734668
Internal energy at 298.15 K (Hartree): -361.728151
Enthalpy at 298.15 K (Hartree): -361.727206
Free energy at 298.15 K (Hartree): -361.765081
Heat capacity at 298.15 K (cal/mol K): 24.43
Atomization energy at 0 K (kcal/mol): -1338.2570688501
Atomization energy at 298.15 K (kcal/mol): -1346.6098411491
Atomization enthalpy at 298.15 K (kcal/mol): -1354.314396651
Atomization free energy at 298.15 K (kcal/mol): -1245.8331507671