Molecule SMILES: CC1OC1(C)C1COC1
Rotational constants A, B, C (GHz): 3.32981, 1.09545, 0.94149
Dipole moment mu (Debye): 3.1857
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1321.3743
Zero-point vibrational energy (Hartree): 0.180637
Internal energy at 0 K (Hartree): -424.19131
Internal energy at 298.15 K (Hartree): -424.181683
Enthalpy at 298.15 K (Hartree): -424.180739
Free energy at 298.15 K (Hartree): -424.226024
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1965.0268632481
Atomization energy at 298.15 K (kcal/mol): -1977.6498342921
Atomization enthalpy at 298.15 K (kcal/mol): -1989.50473432
Atomization free energy at 298.15 K (kcal/mol): -1823.928327053