Molecule SMILES: CC#CC#CC(O)C=O
Rotational constants A, B, C (GHz): 5.46168, 0.52068, 0.49391
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 2163.6867
Zero-point vibrational energy (Hartree): 0.108772
Internal energy at 0 K (Hartree): -420.585022
Internal energy at 298.15 K (Hartree): -420.574862
Enthalpy at 298.15 K (Hartree): -420.573918
Free energy at 298.15 K (Hartree): -420.62381
Heat capacity at 298.15 K (cal/mol K): 33.762
Atomization energy at 0 K (kcal/mol): -1585.6035463981
Atomization energy at 298.15 K (kcal/mol): -1592.5607386811
Atomization enthalpy at 298.15 K (kcal/mol): -1600.857662679
Atomization free energy at 298.15 K (kcal/mol): -1487.1743671851