Molecule SMILES: CC(O)C1CCOC1C
Rotational constants A, B, C (GHz): 2.49655, 1.25134, 0.94278
Dipole moment mu (Debye): 2.2806
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1327.0572
Zero-point vibrational energy (Hartree): 0.205212
Internal energy at 0 K (Hartree): -425.437822
Internal energy at 298.15 K (Hartree): -425.427845
Enthalpy at 298.15 K (Hartree): -425.426901
Free energy at 298.15 K (Hartree): -425.47279
Heat capacity at 298.15 K (cal/mol K): 37.452
Atomization energy at 0 K (kcal/mol): -2119.3727419421
Atomization energy at 298.15 K (kcal/mol): -2133.5531903241
Atomization enthalpy at 298.15 K (kcal/mol): -2146.594082362
Atomization free energy at 298.15 K (kcal/mol): -1965.062631261