Molecule SMILES: CC1=C(C[NH3+])C=C([O-])O1
Rotational constants A, B, C (GHz): 1.71878, 1.08682, 0.67092
Dipole moment mu (Debye): 2.2072
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1651.0187
Zero-point vibrational energy (Hartree): 0.140769
Internal energy at 0 K (Hartree): -439.109297
Internal energy at 298.15 K (Hartree): -439.097172
Enthalpy at 298.15 K (Hartree): -439.096228
Free energy at 298.15 K (Hartree): -439.148071
Heat capacity at 298.15 K (cal/mol K): 40.782
Atomization energy at 0 K (kcal/mol): -1765.3014162011
Atomization energy at 298.15 K (kcal/mol): -1773.6905840221
Atomization enthalpy at 298.15 K (kcal/mol): -1783.766496035
Atomization free energy at 298.15 K (kcal/mol): -1646.4989022851