Molecule SMILES: C#CC(=O)C#C
Rotational constants A, B, C (GHz): 6.57168, 2.87944, 2.00217
Dipole moment mu (Debye): 3.1111
Isotropic polarizability alpha (Bohr^3): 50.23
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 559.9421
Zero-point vibrational energy (Hartree): 0.04691
Internal energy at 0 K (Hartree): -266.763445
Internal energy at 298.15 K (Hartree): -266.757444
Enthalpy at 298.15 K (Hartree): -266.7565
Free energy at 298.15 K (Hartree): -266.792861
Heat capacity at 298.15 K (cal/mol K): 20.497
Atomization energy at 0 K (kcal/mol): -918.96183014
Atomization energy at 298.15 K (kcal/mol): -922.307708128
Atomization enthalpy at 298.15 K (kcal/mol): -926.455542618
Atomization free energy at 298.15 K (kcal/mol): -869.03093901