Molecule SMILES: CC(=O)C#CC(=O)C#C
Rotational constants A, B, C (GHz): 3.50864, 0.69235, 0.64884
Dipole moment mu (Debye): 3.4922
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0971
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1694.6241
Zero-point vibrational energy (Hartree): 0.084635
Internal energy at 0 K (Hartree): -419.382896
Internal energy at 298.15 K (Hartree): -419.373215
Enthalpy at 298.15 K (Hartree): -419.372271
Free energy at 298.15 K (Hartree): -419.419455
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1459.1102821781
Atomization energy at 298.15 K (kcal/mol): -1464.5909457841
Atomization enthalpy at 298.15 K (kcal/mol): -1471.701877772
Atomization free energy at 298.15 K (kcal/mol): -1372.6533471761