Molecule SMILES: CNC=[NH+]C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 7.33793, 0.70123, 0.64328
Dipole moment mu (Debye): 14.5971
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1347
Electronic spatial extent r2 (Bohr^2): 1672.6686
Zero-point vibrational energy (Hartree): 0.125509
Internal energy at 0 K (Hartree): -430.200776
Internal energy at 298.15 K (Hartree): -430.191997
Enthalpy at 298.15 K (Hartree): -430.191053
Free energy at 298.15 K (Hartree): -430.235527
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1501.297712248
Atomization energy at 298.15 K (kcal/mol): -1510.0081646771
Atomization enthalpy at 298.15 K (kcal/mol): -1518.89808468
Atomization free energy at 298.15 K (kcal/mol): -1392.621311065