Molecule SMILES: OCC12OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.36329, 1.40124, 1.27904
Dipole moment mu (Debye): 1.334
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1021.0892
Zero-point vibrational energy (Hartree): 0.136486
Internal energy at 0 K (Hartree): -458.89008
Internal energy at 298.15 K (Hartree): -458.882782
Enthalpy at 298.15 K (Hartree): -458.881838
Free energy at 298.15 K (Hartree): -458.922087
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1640.0117142431
Atomization energy at 298.15 K (kcal/mol): -1650.541315263
Atomization enthalpy at 298.15 K (kcal/mol): -1660.024231271
Atomization free energy at 298.15 K (kcal/mol): -1523.700411057