Molecule SMILES: CC1=C([O-])OC(C[NH3+])=C1
Rotational constants A, B, C (GHz): 1.85668, 1.19007, 0.73104
Dipole moment mu (Debye): 6.0164
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1555.6453
Zero-point vibrational energy (Hartree): 0.142688
Internal energy at 0 K (Hartree): -439.135309
Internal energy at 298.15 K (Hartree): -439.123651
Enthalpy at 298.15 K (Hartree): -439.122707
Free energy at 298.15 K (Hartree): -439.175135
Heat capacity at 298.15 K (cal/mol K): 38.325
Atomization energy at 0 K (kcal/mol): -1781.6241803091
Atomization energy at 298.15 K (kcal/mol): -1790.306394833
Atomization enthalpy at 298.15 K (kcal/mol): -1800.382306846
Atomization free energy at 298.15 K (kcal/mol): -1663.481805861