Molecule SMILES: O=CC1OCC2OCC12
Rotational constants A, B, C (GHz): 2.56689, 1.65524, 1.35922
Dipole moment mu (Debye): 3.5039
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 985.057
Zero-point vibrational energy (Hartree): 0.136357
Internal energy at 0 K (Hartree): -458.940582
Internal energy at 298.15 K (Hartree): -458.932899
Enthalpy at 298.15 K (Hartree): -458.931955
Free energy at 298.15 K (Hartree): -458.973735
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1671.7021737611
Atomization energy at 298.15 K (kcal/mol): -1681.990183816
Atomization enthalpy at 298.15 K (kcal/mol): -1691.473099824
Atomization free energy at 298.15 K (kcal/mol): -1556.109995889