Molecule SMILES: CC1=NC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.13879, 1.66143, 1.48227
Dipole moment mu (Debye): 1.5437
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 962.7487
Zero-point vibrational energy (Hartree): 0.150308
Internal energy at 0 K (Hartree): -401.972362
Internal energy at 298.15 K (Hartree): -401.965283
Enthalpy at 298.15 K (Hartree): -401.964339
Free energy at 298.15 K (Hartree): -402.003574
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1816.049324049
Atomization energy at 298.15 K (kcal/mol): -1827.6055297931
Atomization enthalpy at 298.15 K (kcal/mol): -1837.681441806
Atomization free energy at 298.15 K (kcal/mol): -1692.7576107471