Molecule SMILES: COCC(O)CC1CO1
Rotational constants A, B, C (GHz): 2.73774, 0.79816, 0.66908
Dipole moment mu (Debye): 3.3431
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1725.7567
Zero-point vibrational energy (Hartree): 0.179755
Internal energy at 0 K (Hartree): -461.320482
Internal energy at 298.15 K (Hartree): -461.310019
Enthalpy at 298.15 K (Hartree): -461.309075
Free energy at 298.15 K (Hartree): -461.357134
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -1909.4076030331
Atomization energy at 298.15 K (kcal/mol): -1921.5053490441
Atomization enthalpy at 298.15 K (kcal/mol): -1933.3602490721
Atomization free energy at 298.15 K (kcal/mol): -1769.269155608