Molecule SMILES: CCC(O)C#CCC=O
Rotational constants A, B, C (GHz): 4.78982, 0.51301, 0.49103
Dipole moment mu (Debye): 2.2002
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 2227.0371
Zero-point vibrational energy (Hartree): 0.155136
Internal energy at 0 K (Hartree): -423.006895
Internal energy at 298.15 K (Hartree): -422.995902
Enthalpy at 298.15 K (Hartree): -422.994957
Free energy at 298.15 K (Hartree): -423.045761
Heat capacity at 298.15 K (cal/mol K): 37.192
Atomization energy at 0 K (kcal/mol): -1849.6474109271
Atomization energy at 298.15 K (kcal/mol): -1859.636099189
Atomization enthalpy at 298.15 K (kcal/mol): -1870.304379698
Atomization free energy at 298.15 K (kcal/mol): -1724.5252538721