Molecule SMILES: [NH3+]CC1=C[N-]N=NC1=O
Rotational constants A, B, C (GHz): 3.24518, 1.43907, 1.02929
Dipole moment mu (Debye): 8.2984
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1091.3512
Zero-point vibrational energy (Hartree): 0.114902
Internal energy at 0 K (Hartree): -450.114284
Internal energy at 298.15 K (Hartree): -450.106918
Enthalpy at 298.15 K (Hartree): -450.105974
Free energy at 298.15 K (Hartree): -450.146253
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1459.294142315
Atomization energy at 298.15 K (kcal/mol): -1468.0027122171
Atomization enthalpy at 298.15 K (kcal/mol): -1476.2996362151
Atomization free energy at 298.15 K (kcal/mol): -1355.6095752271