Molecule SMILES: CCOC1(CC1)COC
Rotational constants A, B, C (GHz): 2.87165, 0.87797, 0.74132
Dipole moment mu (Debye): 1.5472
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1650.1597
Zero-point vibrational energy (Hartree): 0.202748
Internal energy at 0 K (Hartree): -425.393602
Internal energy at 298.15 K (Hartree): -425.38277
Enthalpy at 298.15 K (Hartree): -425.381826
Free energy at 298.15 K (Hartree): -425.430298
Heat capacity at 298.15 K (cal/mol K): 38.631
Atomization energy at 0 K (kcal/mol): -2091.624293962
Atomization energy at 298.15 K (kcal/mol): -2105.2682221491
Atomization enthalpy at 298.15 K (kcal/mol): -2118.309114187
Atomization free energy at 298.15 K (kcal/mol): -1938.3985188331