Molecule SMILES: CC(O)CC#CC(C)=O
Rotational constants A, B, C (GHz): 4.23408, 0.60081, 0.55082
Dipole moment mu (Debye): 3.9545
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 2013.0063
Zero-point vibrational energy (Hartree): 0.154965
Internal energy at 0 K (Hartree): -423.020802
Internal energy at 298.15 K (Hartree): -423.009767
Enthalpy at 298.15 K (Hartree): -423.008822
Free energy at 298.15 K (Hartree): -423.059703
Heat capacity at 298.15 K (cal/mol K): 37.727
Atomization energy at 0 K (kcal/mol): -1858.3741785901
Atomization energy at 298.15 K (kcal/mol): -1868.336511474
Atomization enthalpy at 298.15 K (kcal/mol): -1879.004791983
Atomization free energy at 298.15 K (kcal/mol): -1733.2739843501