Molecule SMILES: C[NH+]=C1[N-]C=CC(N)=N1
Rotational constants A, B, C (GHz): 3.75615, 1.19649, 0.91354
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1253.8398
Zero-point vibrational energy (Hartree): 0.138683
Internal energy at 0 K (Hartree): -414.265938
Internal energy at 298.15 K (Hartree): -414.257347
Enthalpy at 298.15 K (Hartree): -414.256403
Free energy at 298.15 K (Hartree): -414.2994
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1690.79162505
Atomization energy at 298.15 K (kcal/mol): -1700.509229424
Atomization enthalpy at 298.15 K (kcal/mol): -1709.992145432
Atomization free energy at 298.15 K (kcal/mol): -1574.928990799