Molecule SMILES: CC1C2OCC(O)C12O
Rotational constants A, B, C (GHz): 1.78798, 1.76661, 1.55
Dipole moment mu (Debye): 0.7027
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1032.0515
Zero-point vibrational energy (Hartree): 0.157849
Internal energy at 0 K (Hartree): -460.133394
Internal energy at 298.15 K (Hartree): -460.124159
Enthalpy at 298.15 K (Hartree): -460.123215
Free energy at 298.15 K (Hartree): -460.167355
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1792.3508191551
Atomization energy at 298.15 K (kcal/mol): -1803.4420407301
Atomization enthalpy at 298.15 K (kcal/mol): -1814.110948748
Atomization free energy at 298.15 K (kcal/mol): -1663.894706783