Molecule SMILES: COC12CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.78134, 1.25587, 1.08088
Dipole moment mu (Debye): 2.1336
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1193.4327
Zero-point vibrational energy (Hartree): 0.156993
Internal energy at 0 K (Hartree): -460.109145
Internal energy at 298.15 K (Hartree): -460.099844
Enthalpy at 298.15 K (Hartree): -460.098899
Free energy at 298.15 K (Hartree): -460.143133
Heat capacity at 298.15 K (cal/mol K): 34.888
Atomization energy at 0 K (kcal/mol): -1777.1343534141
Atomization energy at 298.15 K (kcal/mol): -1788.184159395
Atomization enthalpy at 298.15 K (kcal/mol): -1798.852439904
Atomization free energy at 298.15 K (kcal/mol): -1648.695183785