Molecule SMILES: CCC(O)CC(C)=O
Rotational constants A, B, C (GHz): 4.21394, 1.01793, 0.92886
Dipole moment mu (Debye): 3.5297
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1325.0861
Zero-point vibrational energy (Hartree): 0.173773
Internal energy at 0 K (Hartree): -386.167896
Internal energy at 298.15 K (Hartree): -386.15782
Enthalpy at 298.15 K (Hartree): -386.156876
Free energy at 298.15 K (Hartree): -386.203558
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1854.18241847
Atomization energy at 298.15 K (kcal/mol): -1865.63445772
Atomization enthalpy at 298.15 K (kcal/mol): -1876.896989252
Atomization free energy at 298.15 K (kcal/mol): -1722.805879212