Molecule SMILES: CC1(C)COC1(C)CO
Rotational constants A, B, C (GHz): 2.39822, 1.27771, 1.21913
Dipole moment mu (Debye): 2.5581
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1213.717
Zero-point vibrational energy (Hartree): 0.203744
Internal energy at 0 K (Hartree): -425.416018
Internal energy at 298.15 K (Hartree): -425.405848
Enthalpy at 298.15 K (Hartree): -425.404904
Free energy at 298.15 K (Hartree): -425.450219
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2105.6905357061
Atomization energy at 298.15 K (kcal/mol): -2119.749874851
Atomization enthalpy at 298.15 K (kcal/mol): -2132.790766889
Atomization free energy at 298.15 K (kcal/mol): -1950.899125622