Molecule SMILES: CC12COC1CC1OC21
Rotational constants A, B, C (GHz): 2.40673, 1.84349, 1.57019
Dipole moment mu (Debye): 2.8976
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 961.2737
Zero-point vibrational energy (Hartree): 0.160084
Internal energy at 0 K (Hartree): -423.00301
Internal energy at 298.15 K (Hartree): -422.995486
Enthalpy at 298.15 K (Hartree): -422.994542
Free energy at 298.15 K (Hartree): -423.034658
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1847.2095384621
Atomization energy at 298.15 K (kcal/mol): -1859.3750554451
Atomization enthalpy at 298.15 K (kcal/mol): -1870.043963463
Atomization free energy at 298.15 K (kcal/mol): -1717.558021445