Molecule SMILES: N=C1C=NON=C1
Rotational constants A, B, C (GHz): 5.84774, 2.84618, 1.91441
Dipole moment mu (Debye): 2.164
Isotropic polarizability alpha (Bohr^3): 53.88
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 594.9412
Zero-point vibrational energy (Hartree): 0.067389
Internal energy at 0 K (Hartree): -355.416555
Internal energy at 298.15 K (Hartree): -355.41127
Enthalpy at 298.15 K (Hartree): -355.410326
Free energy at 298.15 K (Hartree): -355.4457
Heat capacity at 298.15 K (cal/mol K): 19.351
Atomization energy at 0 K (kcal/mol): -978.448428322
Atomization energy at 298.15 K (kcal/mol): -984.019453224
Atomization enthalpy at 298.15 K (kcal/mol): -989.352652215
Atomization free energy at 298.15 K (kcal/mol): -911.610562205