Molecule SMILES: CC(C)(CO)C#CC=O
Rotational constants A, B, C (GHz): 3.27246, 0.70935, 0.67006
Dipole moment mu (Debye): 2.988
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1718.126
Zero-point vibrational energy (Hartree): 0.155015
Internal energy at 0 K (Hartree): -423.005087
Internal energy at 298.15 K (Hartree): -422.993975
Enthalpy at 298.15 K (Hartree): -422.993031
Free energy at 298.15 K (Hartree): -423.042532
Heat capacity at 298.15 K (cal/mol K): 38.049
Atomization energy at 0 K (kcal/mol): -1848.5128746551
Atomization energy at 298.15 K (kcal/mol): -1858.426889346
Atomization enthalpy at 298.15 K (kcal/mol): -1869.095797364
Atomization free energy at 298.15 K (kcal/mol): -1722.499027311