Molecule SMILES: O=CC1OCC2CC1O2
Rotational constants A, B, C (GHz): 3.0869, 1.56235, 1.41887
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 960.7525
Zero-point vibrational energy (Hartree): 0.136494
Internal energy at 0 K (Hartree): -458.942066
Internal energy at 298.15 K (Hartree): -458.934768
Enthalpy at 298.15 K (Hartree): -458.933824
Free energy at 298.15 K (Hartree): -458.974012
Heat capacity at 298.15 K (cal/mol K): 28.012
Atomization energy at 0 K (kcal/mol): -1672.6333971171
Atomization energy at 298.15 K (kcal/mol): -1683.1629981371
Atomization enthalpy at 298.15 K (kcal/mol): -1692.645914145
Atomization free energy at 298.15 K (kcal/mol): -1556.2838158821