Molecule SMILES: CC1(CO)OC11COC1
Rotational constants A, B, C (GHz): 3.32681, 1.09299, 0.95556
Dipole moment mu (Debye): 0.7032
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1268.4504
Zero-point vibrational energy (Hartree): 0.156876
Internal energy at 0 K (Hartree): -460.116726
Internal energy at 298.15 K (Hartree): -460.107374
Enthalpy at 298.15 K (Hartree): -460.10643
Free energy at 298.15 K (Hartree): -460.15111
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1781.8914991431
Atomization energy at 298.15 K (kcal/mol): -1792.909302165
Atomization enthalpy at 298.15 K (kcal/mol): -1803.578210183
Atomization free energy at 298.15 K (kcal/mol): -1653.7008230781