Molecule SMILES: CN=C1NN=NC=N1
Rotational constants A, B, C (GHz): 5.6442, 1.63243, 1.27618
Dipole moment mu (Debye): 0.649
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 894.8182
Zero-point vibrational energy (Hartree): 0.096947
Internal energy at 0 K (Hartree): -390.928902
Internal energy at 298.15 K (Hartree): -390.921941
Enthalpy at 298.15 K (Hartree): -390.920997
Free energy at 298.15 K (Hartree): -390.960604
Heat capacity at 298.15 K (cal/mol K): 24.366
Atomization energy at 0 K (kcal/mol): -1234.885001244
Atomization energy at 298.15 K (kcal/mol): -1242.069979294
Atomization enthalpy at 298.15 K (kcal/mol): -1249.181538791
Atomization free energy at 298.15 K (kcal/mol): -1146.793405297