Molecule SMILES: CC#CC(=O)CC(C)O
Rotational constants A, B, C (GHz): 4.10342, 0.66761, 0.59179
Dipole moment mu (Debye): 4.6237
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1896.5918
Zero-point vibrational energy (Hartree): 0.155467
Internal energy at 0 K (Hartree): -423.027185
Internal energy at 298.15 K (Hartree): -423.016353
Enthalpy at 298.15 K (Hartree): -423.015408
Free energy at 298.15 K (Hartree): -423.066016
Heat capacity at 298.15 K (cal/mol K): 37.083
Atomization energy at 0 K (kcal/mol): -1862.379568537
Atomization energy at 298.15 K (kcal/mol): -1872.469285748
Atomization enthalpy at 298.15 K (kcal/mol): -1883.137566257
Atomization free energy at 298.15 K (kcal/mol): -1737.235448667