Molecule SMILES: NC=[NH+]C1=C([O-])OC=C1
Rotational constants A, B, C (GHz): 3.69462, 1.04033, 0.81261
Dipole moment mu (Debye): 7.7687
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.1508
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1157
Electronic spatial extent r2 (Bohr^2): 1326.4251
Zero-point vibrational energy (Hartree): 0.113161
Internal energy at 0 K (Hartree): -453.957598
Internal energy at 298.15 K (Hartree): -453.949355
Enthalpy at 298.15 K (Hartree): -453.948411
Free energy at 298.15 K (Hartree): -453.990653
Heat capacity at 298.15 K (cal/mol K): 30.637
Atomization energy at 0 K (kcal/mol): -1521.84737698
Atomization energy at 298.15 K (kcal/mol): -1530.0062489981
Atomization enthalpy at 298.15 K (kcal/mol): -1538.303172996
Atomization free energy at 298.15 K (kcal/mol): -1419.204474832