Molecule SMILES: OC12CC1OCC1OC21
Rotational constants A, B, C (GHz): 2.61282, 1.7826, 1.42697
Dipole moment mu (Debye): 2.9119
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 949.6027
Zero-point vibrational energy (Hartree): 0.135985
Internal energy at 0 K (Hartree): -458.917048
Internal energy at 298.15 K (Hartree): -458.909673
Enthalpy at 298.15 K (Hartree): -458.908729
Free energy at 298.15 K (Hartree): -458.948434
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1656.9343769551
Atomization energy at 298.15 K (kcal/mol): -1667.415659782
Atomization enthalpy at 298.15 K (kcal/mol): -1676.89857579
Atomization free energy at 298.15 K (kcal/mol): -1540.2333906801