Molecule SMILES: C(#CC#N)C#CC(=O)N
Rotational constants A, B, C (GHz): 11.38704, 0.46086, 0.44293
Dipole moment mu (Debye): 5.3187
Isotropic polarizability alpha (Bohr^3): 96.37
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 2214.4291
Zero-point vibrational energy (Hartree): 0.065129
Internal energy at 0 K (Hartree): -414.400682
Internal energy at 298.15 K (Hartree): -414.391742
Enthalpy at 298.15 K (Hartree): -414.390798
Free energy at 298.15 K (Hartree): -414.435484
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1309.7386673271
Atomization energy at 298.15 K (kcal/mol): -1313.906582105
Atomization enthalpy at 298.15 K (kcal/mol): -1319.831522083
Atomization free energy at 298.15 K (kcal/mol): -1235.189970618