Molecule SMILES: CC1C2OC2C2(C)OC12
Rotational constants A, B, C (GHz): 2.89122, 1.62788, 1.28724
Dipole moment mu (Debye): 3.13
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1046.6656
Zero-point vibrational energy (Hartree): 0.158355
Internal energy at 0 K (Hartree): -423.00079
Internal energy at 298.15 K (Hartree): -422.992629
Enthalpy at 298.15 K (Hartree): -422.991685
Free energy at 298.15 K (Hartree): -423.033046
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1845.8164684821
Atomization energy at 298.15 K (kcal/mol): -1857.5822622321
Atomization enthalpy at 298.15 K (kcal/mol): -1868.25117025
Atomization free energy at 298.15 K (kcal/mol): -1716.546476937