Molecule SMILES: COC(C)C(C)OC
Rotational constants A, B, C (GHz): 3.64006, 1.20499, 0.96668
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1282.2059
Zero-point vibrational energy (Hartree): 0.196408
Internal energy at 0 K (Hartree): -387.327093
Internal energy at 298.15 K (Hartree): -387.31628
Enthalpy at 298.15 K (Hartree): -387.315336
Free energy at 298.15 K (Hartree): -387.36351
Heat capacity at 298.15 K (cal/mol K): 37.373
Atomization energy at 0 K (kcal/mol): -1953.737348829
Atomization energy at 298.15 K (kcal/mol): -1966.5040194341
Atomization enthalpy at 298.15 K (kcal/mol): -1978.952542976
Atomization free energy at 298.15 K (kcal/mol): -1809.4636170941