Molecule SMILES: CC(CO)C#CC(C)=O
Rotational constants A, B, C (GHz): 3.80203, 0.61874, 0.54872
Dipole moment mu (Debye): 4.2277
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1984.3412
Zero-point vibrational energy (Hartree): 0.155274
Internal energy at 0 K (Hartree): -423.016829
Internal energy at 298.15 K (Hartree): -423.005665
Enthalpy at 298.15 K (Hartree): -423.00472
Free energy at 298.15 K (Hartree): -423.055762
Heat capacity at 298.15 K (cal/mol K): 37.689
Atomization energy at 0 K (kcal/mol): -1855.881085333
Atomization energy at 298.15 K (kcal/mol): -1865.7624695561
Atomization enthalpy at 298.15 K (kcal/mol): -1876.430750065
Atomization free energy at 298.15 K (kcal/mol): -1730.800971381