Molecule SMILES: C(CCC#N)CC#N
Rotational constants A, B, C (GHz): 13.57116, 0.60054, 0.58336
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.3267
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1749.3622
Zero-point vibrational energy (Hartree): 0.130306
Internal energy at 0 K (Hartree): -342.823969
Internal energy at 298.15 K (Hartree): -342.815137
Enthalpy at 298.15 K (Hartree): -342.814193
Free energy at 298.15 K (Hartree): -342.858512
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1614.851113379
Atomization energy at 298.15 K (kcal/mol): -1623.529562849
Atomization enthalpy at 298.15 K (kcal/mol): -1632.420110361
Atomization free energy at 298.15 K (kcal/mol): -1509.4101486