Molecule SMILES: CC1C2COC1C2O
Rotational constants A, B, C (GHz): 3.15168, 2.06039, 1.67914
Dipole moment mu (Debye): 0.8106
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 848.5912
Zero-point vibrational energy (Hartree): 0.154843
Internal energy at 0 K (Hartree): -384.911103
Internal energy at 298.15 K (Hartree): -384.903884
Enthalpy at 298.15 K (Hartree): -384.90294
Free energy at 298.15 K (Hartree): -384.942059
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1693.3851197471
Atomization energy at 298.15 K (kcal/mol): -1704.8528467221
Atomization enthalpy at 298.15 K (kcal/mol): -1714.929386244
Atomization free energy at 298.15 K (kcal/mol): -1572.426484907