Molecule SMILES: CC(OC=O)C#CC=O
Rotational constants A, B, C (GHz): 2.83276, 0.71082, 0.58588
Dipole moment mu (Debye): 2.2942
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1778.2267
Zero-point vibrational energy (Hartree): 0.108483
Internal energy at 0 K (Hartree): -457.756833
Internal energy at 298.15 K (Hartree): -457.746806
Enthalpy at 298.15 K (Hartree): -457.745861
Free energy at 298.15 K (Hartree): -457.794303
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1556.740642434
Atomization energy at 298.15 K (kcal/mol): -1563.780665905
Atomization enthalpy at 298.15 K (kcal/mol): -1572.076962394
Atomization free energy at 298.15 K (kcal/mol): -1457.2283826871