Molecule SMILES: [NH3+]CC1=C([O-])C(O)=CO1
Rotational constants A, B, C (GHz): 3.0863, 0.91597, 0.70897
Dipole moment mu (Debye): 3.071
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1469
Electronic spatial extent r2 (Bohr^2): 1541.8581
Zero-point vibrational energy (Hartree): 0.119958
Internal energy at 0 K (Hartree): -475.032634
Internal energy at 298.15 K (Hartree): -475.021839
Enthalpy at 298.15 K (Hartree): -475.020895
Free energy at 298.15 K (Hartree): -475.069974
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -1580.861460885
Atomization energy at 298.15 K (kcal/mol): -1588.307482679
Atomization enthalpy at 298.15 K (kcal/mol): -1597.1974026821
Atomization free energy at 298.15 K (kcal/mol): -1474.274037163