Molecule SMILES: CC(C#CC=O)C(C)=O
Rotational constants A, B, C (GHz): 3.13702, 0.77037, 0.67634
Dipole moment mu (Debye): 1.8086
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1636.6224
Zero-point vibrational energy (Hartree): 0.131392
Internal energy at 0 K (Hartree): -421.826712
Internal energy at 298.15 K (Hartree): -421.81606
Enthalpy at 298.15 K (Hartree): -421.815116
Free energy at 298.15 K (Hartree): -421.865265
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1736.9235766941
Atomization energy at 298.15 K (kcal/mol): -1745.3491400371
Atomization enthalpy at 298.15 K (kcal/mol): -1754.832056045
Atomization free energy at 298.15 K (kcal/mol): -1624.9759710941