Molecule SMILES: CN1C=CC(=N)N=N1
Rotational constants A, B, C (GHz): 5.63867, 1.65115, 1.2876
Dipole moment mu (Debye): 5.4332
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 903.0969
Zero-point vibrational energy (Hartree): 0.108371
Internal energy at 0 K (Hartree): -374.874846
Internal energy at 298.15 K (Hartree): -374.867753
Enthalpy at 298.15 K (Hartree): -374.866809
Free energy at 298.15 K (Hartree): -374.906598
Heat capacity at 298.15 K (cal/mol K): 25.605
Atomization energy at 0 K (kcal/mol): -1349.568546084
Atomization energy at 298.15 K (kcal/mol): -1357.559873199
Atomization enthalpy at 298.15 K (kcal/mol): -1365.264428701
Atomization free energy at 298.15 K (kcal/mol): -1255.13095162