Molecule SMILES: OC1C(O)C11C2CC1O2
Rotational constants A, B, C (GHz): 3.0101, 1.41973, 1.18839
Dipole moment mu (Debye): 1.8665
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1058.8277
Zero-point vibrational energy (Hartree): 0.134613
Internal energy at 0 K (Hartree): -458.842495
Internal energy at 298.15 K (Hartree): -458.834538
Enthalpy at 298.15 K (Hartree): -458.833594
Free energy at 298.15 K (Hartree): -458.874926
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1610.1516984781
Atomization energy at 298.15 K (kcal/mol): -1620.2677710671
Atomization enthalpy at 298.15 K (kcal/mol): -1629.750687075
Atomization free energy at 298.15 K (kcal/mol): -1494.106459108