Molecule SMILES: COC1C(O)C11COC1
Rotational constants A, B, C (GHz): 2.24796, 1.36289, 1.06779
Dipole moment mu (Debye): 2.8481
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1201.5117
Zero-point vibrational energy (Hartree): 0.157272
Internal energy at 0 K (Hartree): -460.093611
Internal energy at 298.15 K (Hartree): -460.084219
Enthalpy at 298.15 K (Hartree): -460.083275
Free energy at 298.15 K (Hartree): -460.12818
Heat capacity at 298.15 K (cal/mol K): 33.585
Atomization energy at 0 K (kcal/mol): -1767.3866286081
Atomization energy at 298.15 K (kcal/mol): -1778.37933127
Atomization enthalpy at 298.15 K (kcal/mol): -1789.048239288
Atomization free energy at 298.15 K (kcal/mol): -1639.312041708