Molecule SMILES: [NH3+]CC1C(O)C1C([O-])=O
Rotational constants A, B, C (GHz): 2.66621, 1.18832, 1.14534
Dipole moment mu (Debye): 6.4896
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1162.5229
Zero-point vibrational energy (Hartree): 0.14924
Internal energy at 0 K (Hartree): -476.236249
Internal energy at 298.15 K (Hartree): -476.227809
Enthalpy at 298.15 K (Hartree): -476.226865
Free energy at 298.15 K (Hartree): -476.26949
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1708.2890860061
Atomization energy at 298.15 K (kcal/mol): -1718.989996983
Atomization enthalpy at 298.15 K (kcal/mol): -1729.065908996
Atomization free energy at 298.15 K (kcal/mol): -1585.7585411211