Molecule SMILES: CC(=O)C(O)C#CC=O
Rotational constants A, B, C (GHz): 3.00904, 0.79772, 0.67046
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1597.9744
Zero-point vibrational energy (Hartree): 0.108026
Internal energy at 0 K (Hartree): -457.751657
Internal energy at 298.15 K (Hartree): -457.741574
Enthalpy at 298.15 K (Hartree): -457.74063
Free energy at 298.15 K (Hartree): -457.788841
Heat capacity at 298.15 K (cal/mol K): 33.378
Atomization energy at 0 K (kcal/mol): -1553.4926558501
Atomization energy at 298.15 K (kcal/mol): -1560.497538817
Atomization enthalpy at 298.15 K (kcal/mol): -1568.794462815
Atomization free energy at 298.15 K (kcal/mol): -1453.800928529