Molecule SMILES: NC(N)=[NH+]C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 5.27092, 1.07176, 0.89117
Dipole moment mu (Debye): 13.3814
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1199.7995
Zero-point vibrational energy (Hartree): 0.102338
Internal energy at 0 K (Hartree): -462.350448
Internal energy at 298.15 K (Hartree): -462.342531
Enthalpy at 298.15 K (Hartree): -462.341587
Free energy at 298.15 K (Hartree): -462.383091
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1298.009896608
Atomization energy at 298.15 K (kcal/mol): -1305.482901289
Atomization enthalpy at 298.15 K (kcal/mol): -1313.186829282
Atomization free energy at 298.15 K (kcal/mol): -1200.765454387