Molecule SMILES: CC(CC=O)C(C)=O
Rotational constants A, B, C (GHz): 4.22456, 1.08412, 0.92452
Dipole moment mu (Debye): 3.4287
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1243.9692
Zero-point vibrational energy (Hartree): 0.149751
Internal energy at 0 K (Hartree): -384.97548
Internal energy at 298.15 K (Hartree): -384.965829
Enthalpy at 298.15 K (Hartree): -384.964885
Free energy at 298.15 K (Hartree): -385.011087
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1733.7822666401
Atomization energy at 298.15 K (kcal/mol): -1743.723891727
Atomization enthalpy at 298.15 K (kcal/mol): -1753.800431249
Atomization free energy at 298.15 K (kcal/mol): -1615.742176159