Molecule SMILES: CN=COC1COC1C
Rotational constants A, B, C (GHz): 3.99498, 0.78757, 0.70528
Dipole moment mu (Debye): 2.7652
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1646.0168
Zero-point vibrational energy (Hartree): 0.168596
Internal energy at 0 K (Hartree): -440.259788
Internal energy at 298.15 K (Hartree): -440.249861
Enthalpy at 298.15 K (Hartree): -440.248917
Free energy at 298.15 K (Hartree): -440.296124
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1859.3932532061
Atomization energy at 298.15 K (kcal/mol): -1870.938791297
Atomization enthalpy at 298.15 K (kcal/mol): -1882.20069532
Atomization free energy at 298.15 K (kcal/mol): -1725.689910576