Molecule SMILES: C(C1CO1)C1COC1
Rotational constants A, B, C (GHz): 5.50605, 1.12443, 1.01316
Dipole moment mu (Debye): 3.1392
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1158.3948
Zero-point vibrational energy (Hartree): 0.153726
Internal energy at 0 K (Hartree): -384.889939
Internal energy at 298.15 K (Hartree): -384.881983
Enthalpy at 298.15 K (Hartree): -384.881039
Free energy at 298.15 K (Hartree): -384.923644
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1680.1045192711
Atomization energy at 298.15 K (kcal/mol): -1691.109772113
Atomization enthalpy at 298.15 K (kcal/mol): -1701.186311635
Atomization free energy at 298.15 K (kcal/mol): -1560.870906672