Molecule SMILES: CN=C1N=NNC=C1N
Rotational constants A, B, C (GHz): 2.5722, 1.65294, 1.01316
Dipole moment mu (Debye): 4.8883
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1124.9763
Zero-point vibrational energy (Hartree): 0.125308
Internal energy at 0 K (Hartree): -430.221613
Internal energy at 298.15 K (Hartree): -430.213126
Enthalpy at 298.15 K (Hartree): -430.212182
Free energy at 298.15 K (Hartree): -430.255068
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1514.373117281
Atomization energy at 298.15 K (kcal/mol): -1523.266802338
Atomization enthalpy at 298.15 K (kcal/mol): -1532.156722341
Atomization free energy at 298.15 K (kcal/mol): -1404.883464434