Molecule SMILES: NC=[NH+]C1=C[N-]C(=N)O1
Rotational constants A, B, C (GHz): 5.06991, 0.89923, 0.76693
Dipole moment mu (Debye): 7.5528
Isotropic polarizability alpha (Bohr^3): 102.08
HOMO energy (Hartree): -0.1663
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1021
Electronic spatial extent r2 (Bohr^2): 1411.3222
Zero-point vibrational energy (Hartree): 0.113313
Internal energy at 0 K (Hartree): -450.104325
Internal energy at 298.15 K (Hartree): -450.095963
Enthalpy at 298.15 K (Hartree): -450.095019
Free energy at 298.15 K (Hartree): -450.137869
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1453.044780184
Atomization energy at 298.15 K (kcal/mol): -1461.128351122
Atomization enthalpy at 298.15 K (kcal/mol): -1469.42527512
Atomization free energy at 298.15 K (kcal/mol): -1350.348539771