Molecule SMILES: C1NC=[NH+]C2=C1N=N[N-]2
Rotational constants A, B, C (GHz): 3.79688, 1.6772, 1.17182
Dipole moment mu (Debye): 11.9847
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 953.3072
Zero-point vibrational energy (Hartree): 0.105848
Internal energy at 0 K (Hartree): -429.023818
Internal energy at 298.15 K (Hartree): -429.017352
Enthalpy at 298.15 K (Hartree): -429.016408
Free energy at 298.15 K (Hartree): -429.05482
Heat capacity at 298.15 K (cal/mol K): 24.926
Atomization energy at 0 K (kcal/mol): -1390.59759454
Atomization energy at 298.15 K (kcal/mol): -1398.9823697981
Atomization enthalpy at 298.15 K (kcal/mol): -1406.686297791
Atomization free energy at 298.15 K (kcal/mol): -1292.939623888