Molecule SMILES: CC(O)C#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.44954, 0.69608, 0.61541
Dipole moment mu (Debye): 4.3647
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2988
LUMO energy (Hartree): -0.1114
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1733.4374
Zero-point vibrational energy (Hartree): 0.097832
Internal energy at 0 K (Hartree): -436.664722
Internal energy at 298.15 K (Hartree): -436.654942
Enthalpy at 298.15 K (Hartree): -436.653998
Free energy at 298.15 K (Hartree): -436.701482
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1487.0118423541
Atomization energy at 298.15 K (kcal/mol): -1493.318307804
Atomization enthalpy at 298.15 K (kcal/mol): -1501.022235797
Atomization free energy at 298.15 K (kcal/mol): -1393.687448856