Molecule SMILES: CC1=C([O-])OC=C1C[NH3+]
Rotational constants A, B, C (GHz): 2.7326, 1.30472, 0.97052
Dipole moment mu (Debye): 13.7415
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.1192
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.0972
Electronic spatial extent r2 (Bohr^2): 1218.9144
Zero-point vibrational energy (Hartree): 0.146196
Internal energy at 0 K (Hartree): -439.048303
Internal energy at 298.15 K (Hartree): -439.038942
Enthalpy at 298.15 K (Hartree): -439.037997
Free energy at 298.15 K (Hartree): -439.082517
Heat capacity at 298.15 K (cal/mol K): 34.311
Atomization energy at 0 K (kcal/mol): -1727.027132255
Atomization energy at 298.15 K (kcal/mol): -1737.1507349521
Atomization enthalpy at 298.15 K (kcal/mol): -1747.226019456
Atomization free energy at 298.15 K (kcal/mol): -1605.363177299