Molecule SMILES: CC1(O)CC11COC1
Rotational constants A, B, C (GHz): 3.54989, 1.61825, 1.44159
Dipole moment mu (Debye): 3.0717
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 942.0588
Zero-point vibrational energy (Hartree): 0.152133
Internal energy at 0 K (Hartree): -384.898306
Internal energy at 298.15 K (Hartree): -384.890043
Enthalpy at 298.15 K (Hartree): -384.889098
Free energy at 298.15 K (Hartree): -384.930682
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1685.354887074
Atomization energy at 298.15 K (kcal/mol): -1696.167494653
Atomization enthalpy at 298.15 K (kcal/mol): -1706.243406666
Atomization free energy at 298.15 K (kcal/mol): -1565.287315014