Molecule SMILES: C(C1CO1)C1COCO1
Rotational constants A, B, C (GHz): 5.00357, 0.81282, 0.76628
Dipole moment mu (Debye): 2.3316
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1494.6151
Zero-point vibrational energy (Hartree): 0.159386
Internal energy at 0 K (Hartree): -460.133289
Internal energy at 298.15 K (Hartree): -460.124631
Enthalpy at 298.15 K (Hartree): -460.123687
Free energy at 298.15 K (Hartree): -460.168886
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1792.2849307101
Atomization energy at 298.15 K (kcal/mol): -1803.7382249781
Atomization enthalpy at 298.15 K (kcal/mol): -1814.4071329961
Atomization free energy at 298.15 K (kcal/mol): -1664.855423062