Molecule SMILES: OCC(O)C1COCO1
Rotational constants A, B, C (GHz): 3.93818, 0.94606, 0.89722
Dipole moment mu (Debye): 2.3637
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1336.0931
Zero-point vibrational energy (Hartree): 0.15972
Internal energy at 0 K (Hartree): -497.28704
Internal energy at 298.15 K (Hartree): -497.278099
Enthalpy at 298.15 K (Hartree): -497.277154
Free energy at 298.15 K (Hartree): -497.321456
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1752.0892142061
Atomization energy at 298.15 K (kcal/mol): -1763.364295918
Atomization enthalpy at 298.15 K (kcal/mol): -1774.032576427
Atomization free energy at 298.15 K (kcal/mol): -1623.6625947571