Molecule SMILES: NC1=[NH+]C2=C(C1)N=N[N-]2
Rotational constants A, B, C (GHz): 5.21091, 1.28693, 1.0387
Dipole moment mu (Debye): 14.0597
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1322
Electronic spatial extent r2 (Bohr^2): 1057.5401
Zero-point vibrational energy (Hartree): 0.103025
Internal energy at 0 K (Hartree): -429.007171
Internal energy at 298.15 K (Hartree): -428.999884
Enthalpy at 298.15 K (Hartree): -428.99894
Free energy at 298.15 K (Hartree): -429.038798
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1380.151452217
Atomization energy at 298.15 K (kcal/mol): -1388.0210425861
Atomization enthalpy at 298.15 K (kcal/mol): -1395.724970579
Atomization free energy at 298.15 K (kcal/mol): -1282.88567469