Molecule SMILES: N=C1C=NON=CC1=O
Rotational constants A, B, C (GHz): 2.68022, 1.71631, 1.05909
Dipole moment mu (Debye): 1.8558
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.1151
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1014.4323
Zero-point vibrational energy (Hartree): 0.076038
Internal energy at 0 K (Hartree): -468.700799
Internal energy at 298.15 K (Hartree): -468.693433
Enthalpy at 298.15 K (Hartree): -468.692489
Free energy at 298.15 K (Hartree): -468.734207
Heat capacity at 298.15 K (cal/mol K): 26.426
Atomization energy at 0 K (kcal/mol): -1212.442141859
Atomization energy at 298.15 K (kcal/mol): -1218.485053529
Atomization enthalpy at 298.15 K (kcal/mol): -1225.002989512
Atomization free energy at 298.15 K (kcal/mol): -1129.769086127