Molecule SMILES: CC(=O)C#CC(=O)CO
Rotational constants A, B, C (GHz): 4.63634, 0.58354, 0.5728
Dipole moment mu (Debye): 2.9506
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1911.6667
Zero-point vibrational energy (Hartree): 0.108103
Internal energy at 0 K (Hartree): -457.758462
Internal energy at 298.15 K (Hartree): -457.74832
Enthalpy at 298.15 K (Hartree): -457.747376
Free energy at 298.15 K (Hartree): -457.795716
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1557.7628545951
Atomization energy at 298.15 K (kcal/mol): -1564.7307145311
Atomization enthalpy at 298.15 K (kcal/mol): -1573.027638529
Atomization free energy at 298.15 K (kcal/mol): -1458.1150529041