Molecule SMILES: C#CCC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.25356, 0.91365, 0.75959
Dipole moment mu (Debye): 2.7509
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1461.7429
Zero-point vibrational energy (Hartree): 0.130988
Internal energy at 0 K (Hartree): -384.627595
Internal energy at 298.15 K (Hartree): -384.617348
Enthalpy at 298.15 K (Hartree): -384.616404
Free energy at 298.15 K (Hartree): -384.663931
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -1748.651719904
Atomization energy at 298.15 K (kcal/mol): -1757.332051901
Atomization enthalpy at 298.15 K (kcal/mol): -1766.814967909
Atomization free energy at 298.15 K (kcal/mol): -1635.568950523