Molecule SMILES: C(C#N)C(=O)C#CC#N
Rotational constants A, B, C (GHz): 7.86855, 0.58857, 0.54945
Dipole moment mu (Debye): 2.5823
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.3165
LUMO energy (Hartree): -0.1276
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1792.9626
Zero-point vibrational energy (Hartree): 0.063953
Internal energy at 0 K (Hartree): -414.407554
Internal energy at 298.15 K (Hartree): -414.398816
Enthalpy at 298.15 K (Hartree): -414.397872
Free energy at 298.15 K (Hartree): -414.442572
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1314.050909175
Atomization energy at 298.15 K (kcal/mol): -1318.345580771
Atomization enthalpy at 298.15 K (kcal/mol): -1324.270520749
Atomization free energy at 298.15 K (kcal/mol): -1239.63775441