Molecule SMILES: CC(O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.83508, 1.57469, 1.33745
Dipole moment mu (Debye): 2.262
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 964.3239
Zero-point vibrational energy (Hartree): 0.152625
Internal energy at 0 K (Hartree): -384.890125
Internal energy at 298.15 K (Hartree): -384.882032
Enthalpy at 298.15 K (Hartree): -384.881087
Free energy at 298.15 K (Hartree): -384.922629
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1680.2212359451
Atomization energy at 298.15 K (kcal/mol): -1691.140520054
Atomization enthalpy at 298.15 K (kcal/mol): -1701.216432067
Atomization free energy at 298.15 K (kcal/mol): -1560.233985037