Molecule SMILES: [NH3+]CC1=C([O-])OC(O)=C1
Rotational constants A, B, C (GHz): 3.80736, 0.83856, 0.6897
Dipole moment mu (Debye): 1.3769
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1581.5574
Zero-point vibrational energy (Hartree): 0.120079
Internal energy at 0 K (Hartree): -475.061133
Internal energy at 298.15 K (Hartree): -475.050524
Enthalpy at 298.15 K (Hartree): -475.04958
Free energy at 298.15 K (Hartree): -475.097644
Heat capacity at 298.15 K (cal/mol K): 36.604
Atomization energy at 0 K (kcal/mol): -1598.7448398761
Atomization energy at 298.15 K (kcal/mol): -1606.3075783441
Atomization enthalpy at 298.15 K (kcal/mol): -1615.1974983471
Atomization free energy at 298.15 K (kcal/mol): -1491.6372111931