Molecule SMILES: C[NH+]=C(N)C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 4.30932, 1.07614, 0.8659
Dipole moment mu (Debye): 11.0498
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1281.0589
Zero-point vibrational energy (Hartree): 0.12539
Internal energy at 0 K (Hartree): -430.244715
Internal energy at 298.15 K (Hartree): -430.235725
Enthalpy at 298.15 K (Hartree): -430.234781
Free energy at 298.15 K (Hartree): -430.279119
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1528.869830199
Atomization energy at 298.15 K (kcal/mol): -1537.447878229
Atomization enthalpy at 298.15 K (kcal/mol): -1546.337798232
Atomization free energy at 298.15 K (kcal/mol): -1419.975683393