Molecule SMILES: C[NH+]=C(N)C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 4.37974, 1.10428, 0.88689
Dipole moment mu (Debye): 8.7971
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1260.6105
Zero-point vibrational energy (Hartree): 0.126439
Internal energy at 0 K (Hartree): -430.274346
Internal energy at 298.15 K (Hartree): -430.265558
Enthalpy at 298.15 K (Hartree): -430.264614
Free energy at 298.15 K (Hartree): -430.308509
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1547.463549378
Atomization energy at 298.15 K (kcal/mol): -1556.168354226
Atomization enthalpy at 298.15 K (kcal/mol): -1565.058274229
Atomization free energy at 298.15 K (kcal/mol): -1438.418172903