Molecule SMILES: COC=NC1CC1C=O
Rotational constants A, B, C (GHz): 3.49098, 0.71155, 0.62452
Dipole moment mu (Debye): 5.3923
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1776.518
Zero-point vibrational energy (Hartree): 0.144767
Internal energy at 0 K (Hartree): -439.072387
Internal energy at 298.15 K (Hartree): -439.062578
Enthalpy at 298.15 K (Hartree): -439.061634
Free energy at 298.15 K (Hartree): -439.108725
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1742.140059011
Atomization energy at 298.15 K (kcal/mol): -1751.982537676
Atomization enthalpy at 298.15 K (kcal/mol): -1762.058449689
Atomization free energy at 298.15 K (kcal/mol): -1621.808933171