Molecule SMILES: CCC(C)(O)C#CC=O
Rotational constants A, B, C (GHz): 3.48776, 0.69113, 0.67028
Dipole moment mu (Debye): 3.1638
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1749.6781
Zero-point vibrational energy (Hartree): 0.154762
Internal energy at 0 K (Hartree): -423.008183
Internal energy at 298.15 K (Hartree): -422.997191
Enthalpy at 298.15 K (Hartree): -422.996247
Free energy at 298.15 K (Hartree): -423.045292
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -1850.455642519
Atomization energy at 298.15 K (kcal/mol): -1860.44495829
Atomization enthalpy at 298.15 K (kcal/mol): -1871.113866308
Atomization free energy at 298.15 K (kcal/mol): -1724.230952151