Molecule SMILES: CC1COC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.87228, 1.3423, 0.95254
Dipole moment mu (Debye): 5.9656
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1201.3444
Zero-point vibrational energy (Hartree): 0.135444
Internal energy at 0 K (Hartree): -459.015424
Internal energy at 298.15 K (Hartree): -459.006947
Enthalpy at 298.15 K (Hartree): -459.006003
Free energy at 298.15 K (Hartree): -459.049267
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1718.6662023391
Atomization energy at 298.15 K (kcal/mol): -1728.455970248
Atomization enthalpy at 298.15 K (kcal/mol): -1737.938886256
Atomization free energy at 298.15 K (kcal/mol): -1603.5070056771