Molecule SMILES: OC(CC=O)C#CC=O
Rotational constants A, B, C (GHz): 4.71543, 0.57125, 0.52844
Dipole moment mu (Debye): 1.039
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1944.3449
Zero-point vibrational energy (Hartree): 0.108109
Internal energy at 0 K (Hartree): -457.735885
Internal energy at 298.15 K (Hartree): -457.725772
Enthalpy at 298.15 K (Hartree): -457.724828
Free energy at 298.15 K (Hartree): -457.773011
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1543.5955839021
Atomization energy at 298.15 K (kcal/mol): -1550.581641599
Atomization enthalpy at 298.15 K (kcal/mol): -1558.878565597
Atomization free energy at 298.15 K (kcal/mol): -1443.867461059