Molecule SMILES: OC(C#N)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.17828, 1.42116, 0.89315
Dipole moment mu (Debye): 4.8298
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.3026
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1198.7441
Zero-point vibrational energy (Hartree): 0.086473
Internal energy at 0 K (Hartree): -415.574551
Internal energy at 298.15 K (Hartree): -415.565237
Enthalpy at 298.15 K (Hartree): -415.564293
Free energy at 298.15 K (Hartree): -415.609168
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1418.500409734
Atomization energy at 298.15 K (kcal/mol): -1424.210741634
Atomization enthalpy at 298.15 K (kcal/mol): -1431.321673622
Atomization free energy at 298.15 K (kcal/mol): -1330.464662088