Molecule SMILES: CC(C(=O)C)C(=O)C
Rotational constants A, B, C (GHz): 2.91361, 1.59028, 1.25719
Dipole moment mu (Debye): 3.835
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1038.8479
Zero-point vibrational energy (Hartree): 0.149285
Internal energy at 0 K (Hartree): -384.987152
Internal energy at 298.15 K (Hartree): -384.977202
Enthalpy at 298.15 K (Hartree): -384.976257
Free energy at 298.15 K (Hartree): -385.022785
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -1741.106551688
Atomization energy at 298.15 K (kcal/mol): -1750.860551584
Atomization enthalpy at 298.15 K (kcal/mol): -1760.936463597
Atomization free energy at 298.15 K (kcal/mol): -1623.082776441