Molecule SMILES: C1CC(=O)COC(=O)C1
Rotational constants A, B, C (GHz): 2.63729, 1.49139, 1.1363
Dipole moment mu (Debye): 2.5081
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1079.5697
Zero-point vibrational energy (Hartree): 0.136037
Internal energy at 0 K (Hartree): -459.010683
Internal energy at 298.15 K (Hartree): -459.002568
Enthalpy at 298.15 K (Hartree): -459.001624
Free energy at 298.15 K (Hartree): -459.043989
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1715.69118217
Atomization energy at 298.15 K (kcal/mol): -1725.708108337
Atomization enthalpy at 298.15 K (kcal/mol): -1735.191024345
Atomization free energy at 298.15 K (kcal/mol): -1600.1950131751