Molecule SMILES: OC12CC1C1OCC21O
Rotational constants A, B, C (GHz): 2.5199, 1.90858, 1.39056
Dipole moment mu (Debye): 2.0637
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 945.0544
Zero-point vibrational energy (Hartree): 0.135049
Internal energy at 0 K (Hartree): -458.889626
Internal energy at 298.15 K (Hartree): -458.881968
Enthalpy at 298.15 K (Hartree): -458.881024
Free energy at 298.15 K (Hartree): -458.921137
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1639.7268251571
Atomization energy at 298.15 K (kcal/mol): -1650.030522937
Atomization enthalpy at 298.15 K (kcal/mol): -1659.513438945
Atomization free energy at 298.15 K (kcal/mol): -1523.104277507