Molecule SMILES: OCC12OC1C1(O)CC21
Rotational constants A, B, C (GHz): 2.90451, 1.28357, 1.14679
Dipole moment mu (Debye): 1.8606
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1117.5393
Zero-point vibrational energy (Hartree): 0.133697
Internal energy at 0 K (Hartree): -458.867294
Internal energy at 298.15 K (Hartree): -458.858945
Enthalpy at 298.15 K (Hartree): -458.858
Free energy at 298.15 K (Hartree): -458.900112
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1625.7132941691
Atomization energy at 298.15 K (kcal/mol): -1635.58338323
Atomization enthalpy at 298.15 K (kcal/mol): -1645.065671729
Atomization free energy at 298.15 K (kcal/mol): -1509.910900782