Molecule SMILES: CN=C1N=NON=C1C
Rotational constants A, B, C (GHz): 2.51467, 1.62736, 1.00012
Dipole moment mu (Debye): 2.642
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0866
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1133.4813
Zero-point vibrational energy (Hartree): 0.109515
Internal energy at 0 K (Hartree): -450.035341
Internal energy at 298.15 K (Hartree): -450.026669
Enthalpy at 298.15 K (Hartree): -450.025725
Free energy at 298.15 K (Hartree): -450.069368
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1409.756699328
Atomization energy at 298.15 K (kcal/mol): -1417.645742476
Atomization enthalpy at 298.15 K (kcal/mol): -1425.942666474
Atomization free energy at 298.15 K (kcal/mol): -1307.363545762