Molecule SMILES: NC1=[NH+]C(=N)C=N[N-]1
Rotational constants A, B, C (GHz): 3.94683, 2.02262, 1.33902
Dipole moment mu (Debye): 3.4743
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 845.4847
Zero-point vibrational energy (Hartree): 0.098412
Internal energy at 0 K (Hartree): -390.972789
Internal energy at 298.15 K (Hartree): -390.966169
Enthalpy at 298.15 K (Hartree): -390.965225
Free energy at 298.15 K (Hartree): -391.003392
Heat capacity at 298.15 K (cal/mol K): 25.445
Atomization energy at 0 K (kcal/mol): -1262.424488727
Atomization energy at 298.15 K (kcal/mol): -1269.823447346
Atomization enthalpy at 298.15 K (kcal/mol): -1276.935006843
Atomization free energy at 298.15 K (kcal/mol): -1173.643260389