Molecule SMILES: OC12COC11CC2OC1
Rotational constants A, B, C (GHz): 2.71157, 2.01751, 1.59843
Dipole moment mu (Debye): 0.5895
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 874.6471
Zero-point vibrational energy (Hartree): 0.136268
Internal energy at 0 K (Hartree): -458.824071
Internal energy at 298.15 K (Hartree): -458.817326
Enthalpy at 298.15 K (Hartree): -458.816382
Free energy at 298.15 K (Hartree): -458.854626
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1598.5904726621
Atomization energy at 298.15 K (kcal/mol): -1609.467086159
Atomization enthalpy at 298.15 K (kcal/mol): -1618.950002167
Atomization free energy at 298.15 K (kcal/mol): -1481.368026408