Molecule SMILES: C#CCC(=O)C#CC=O
Rotational constants A, B, C (GHz): 6.63772, 0.57765, 0.5441
Dipole moment mu (Debye): 2.6611
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1883.7964
Zero-point vibrational energy (Hartree): 0.084339
Internal energy at 0 K (Hartree): -419.372376
Internal energy at 298.15 K (Hartree): -419.362667
Enthalpy at 298.15 K (Hartree): -419.361723
Free energy at 298.15 K (Hartree): -419.408964
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1452.508887498
Atomization energy at 298.15 K (kcal/mol): -1457.971980852
Atomization enthalpy at 298.15 K (kcal/mol): -1465.08291284
Atomization free energy at 298.15 K (kcal/mol): -1366.070150257