Molecule SMILES: COC(C)(CO)C1CO1
Rotational constants A, B, C (GHz): 1.83463, 1.61573, 1.0828
Dipole moment mu (Debye): 1.6569
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1212.6785
Zero-point vibrational energy (Hartree): 0.178701
Internal energy at 0 K (Hartree): -461.314966
Internal energy at 298.15 K (Hartree): -461.304227
Enthalpy at 298.15 K (Hartree): -461.303283
Free energy at 298.15 K (Hartree): -461.350882
Heat capacity at 298.15 K (cal/mol K): 38.214
Atomization energy at 0 K (kcal/mol): -1905.9462633891
Atomization energy at 298.15 K (kcal/mol): -1917.870816916
Atomization enthalpy at 298.15 K (kcal/mol): -1929.725716944
Atomization free energy at 298.15 K (kcal/mol): -1765.34596934