Molecule SMILES: CC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.33628, 2.25224, 1.88561
Dipole moment mu (Debye): 1.1802
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 794.2996
Zero-point vibrational energy (Hartree): 0.155457
Internal energy at 0 K (Hartree): -384.924205
Internal energy at 298.15 K (Hartree): -384.917408
Enthalpy at 298.15 K (Hartree): -384.916464
Free energy at 298.15 K (Hartree): -384.954827
Heat capacity at 298.15 K (cal/mol K): 27.065
Atomization energy at 0 K (kcal/mol): -1701.606742665
Atomization energy at 298.15 K (kcal/mol): -1713.339278438
Atomization enthalpy at 298.15 K (kcal/mol): -1723.41581796
Atomization free energy at 298.15 K (kcal/mol): -1580.438519819