Molecule SMILES: CC(=O)C#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.19227, 0.73388, 0.6728
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.1215
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 1636.7477
Zero-point vibrational energy (Hartree): 0.08444
Internal energy at 0 K (Hartree): -456.558255
Internal energy at 298.15 K (Hartree): -456.548544
Enthalpy at 298.15 K (Hartree): -456.547599
Free energy at 298.15 K (Hartree): -456.595114
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1432.4737801461
Atomization energy at 298.15 K (kcal/mol): -1437.934990973
Atomization enthalpy at 298.15 K (kcal/mol): -1445.045295452
Atomization free energy at 298.15 K (kcal/mol): -1345.9490741721