Molecule SMILES: CC(COC=O)C(C)=O
Rotational constants A, B, C (GHz): 4.21977, 0.71213, 0.66599
Dipole moment mu (Debye): 3.5856
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1682.6819
Zero-point vibrational energy (Hartree): 0.155319
Internal energy at 0 K (Hartree): -460.208644
Internal energy at 298.15 K (Hartree): -460.197956
Enthalpy at 298.15 K (Hartree): -460.197012
Free energy at 298.15 K (Hartree): -460.24628
Heat capacity at 298.15 K (cal/mol K): 35.927
Atomization energy at 0 K (kcal/mol): -1839.5708714051
Atomization energy at 298.15 K (kcal/mol): -1849.750322403
Atomization enthalpy at 298.15 K (kcal/mol): -1860.419230421
Atomization free energy at 298.15 K (kcal/mol): -1713.420854608