Molecule SMILES: CCC(=O)C#CC(C)O
Rotational constants A, B, C (GHz): 3.95151, 0.60735, 0.55148
Dipole moment mu (Debye): 2.5462
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 2036.5007
Zero-point vibrational energy (Hartree): 0.15523
Internal energy at 0 K (Hartree): -423.018494
Internal energy at 298.15 K (Hartree): -423.007445
Enthalpy at 298.15 K (Hartree): -423.0065
Free energy at 298.15 K (Hartree): -423.056804
Heat capacity at 298.15 K (cal/mol K): 37.693
Atomization energy at 0 K (kcal/mol): -1856.925887818
Atomization energy at 298.15 K (kcal/mol): -1866.8794355761
Atomization enthalpy at 298.15 K (kcal/mol): -1877.547716085
Atomization free energy at 298.15 K (kcal/mol): -1731.454835759