Molecule SMILES: COC(=O)C#CCC#C
Rotational constants A, B, C (GHz): 5.89575, 0.58838, 0.53856
Dipole moment mu (Debye): 2.197
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1962.7982
Zero-point vibrational energy (Hartree): 0.109002
Internal energy at 0 K (Hartree): -420.584906
Internal energy at 298.15 K (Hartree): -420.574856
Enthalpy at 298.15 K (Hartree): -420.573912
Free energy at 298.15 K (Hartree): -420.622514
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1585.530755354
Atomization energy at 298.15 K (kcal/mol): -1592.556973627
Atomization enthalpy at 298.15 K (kcal/mol): -1600.853897625
Atomization free energy at 298.15 K (kcal/mol): -1486.3611155211