Molecule SMILES: CC(O)COC1COC1
Rotational constants A, B, C (GHz): 3.79838, 0.77106, 0.73968
Dipole moment mu (Debye): 2.3678
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1616.0948
Zero-point vibrational energy (Hartree): 0.180646
Internal energy at 0 K (Hartree): -461.327076
Internal energy at 298.15 K (Hartree): -461.317063
Enthalpy at 298.15 K (Hartree): -461.316119
Free energy at 298.15 K (Hartree): -461.363596
Heat capacity at 298.15 K (cal/mol K): 35.509
Atomization energy at 0 K (kcal/mol): -1913.5453973791
Atomization energy at 298.15 K (kcal/mol): -1925.9255224401
Atomization enthalpy at 298.15 K (kcal/mol): -1937.7804224681
Atomization free energy at 298.15 K (kcal/mol): -1773.324118766