Molecule SMILES: CN=C1N=NNC=C1C
Rotational constants A, B, C (GHz): 2.43717, 1.65224, 0.99672
Dipole moment mu (Debye): 4.4429
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1165.4957
Zero-point vibrational energy (Hartree): 0.135697
Internal energy at 0 K (Hartree): -414.166642
Internal energy at 298.15 K (Hartree): -414.15773
Enthalpy at 298.15 K (Hartree): -414.156786
Free energy at 298.15 K (Hartree): -414.201443
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1628.482491386
Atomization energy at 298.15 K (kcal/mol): -1637.998665371
Atomization enthalpy at 298.15 K (kcal/mol): -1647.481581379
Atomization free energy at 298.15 K (kcal/mol): -1513.460091686