Molecule SMILES: CN1C=[NH+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.32961, 1.71182, 1.09879
Dipole moment mu (Debye): 10.5232
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.146
Electronic spatial extent r2 (Bohr^2): 1084.0566
Zero-point vibrational energy (Hartree): 0.136509
Internal energy at 0 K (Hartree): -455.163591
Internal energy at 298.15 K (Hartree): -455.154836
Enthalpy at 298.15 K (Hartree): -455.153892
Free energy at 298.15 K (Hartree): -455.19817
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1650.767218503
Atomization energy at 298.15 K (kcal/mol): -1660.381911401
Atomization enthalpy at 298.15 K (kcal/mol): -1669.864827409
Atomization free energy at 298.15 K (kcal/mol): -1535.709678299