Molecule SMILES: CC(O)(CO)C#CC=O
Rotational constants A, B, C (GHz): 3.64781, 0.68966, 0.67336
Dipole moment mu (Debye): 1.304
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1684.1566
Zero-point vibrational energy (Hartree): 0.131932
Internal energy at 0 K (Hartree): -458.932935
Internal energy at 298.15 K (Hartree): -458.922509
Enthalpy at 298.15 K (Hartree): -458.921565
Free energy at 298.15 K (Hartree): -458.969306
Heat capacity at 298.15 K (cal/mol K): 36.215
Atomization energy at 0 K (kcal/mol): -1666.9036124381
Atomization energy at 298.15 K (kcal/mol): -1675.470365306
Atomization enthalpy at 298.15 K (kcal/mol): -1684.953281314
Atomization free energy at 298.15 K (kcal/mol): -1553.330758528