Molecule SMILES: CC(O)C(C)C#CCO
Rotational constants A, B, C (GHz): 3.25377, 0.68589, 0.58834
Dipole moment mu (Debye): 0.9896
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1911.4681
Zero-point vibrational energy (Hartree): 0.178585
Internal energy at 0 K (Hartree): -424.189533
Internal energy at 298.15 K (Hartree): -424.177895
Enthalpy at 298.15 K (Hartree): -424.176951
Free energy at 298.15 K (Hartree): -424.22832
Heat capacity at 298.15 K (cal/mol K): 40.356
Atomization energy at 0 K (kcal/mol): -1963.9117797551
Atomization energy at 298.15 K (kcal/mol): -1975.2728302001
Atomization enthalpy at 298.15 K (kcal/mol): -1987.127730228
Atomization free energy at 298.15 K (kcal/mol): -1825.369087717