Molecule SMILES: CN1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 3.09535, 2.06184, 1.60528
Dipole moment mu (Debye): 3.5232
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 841.6176
Zero-point vibrational energy (Hartree): 0.131153
Internal energy at 0 K (Hartree): -342.747564
Internal energy at 298.15 K (Hartree): -342.740223
Enthalpy at 298.15 K (Hartree): -342.739279
Free energy at 298.15 K (Hartree): -342.779033
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1566.906288234
Atomization energy at 298.15 K (kcal/mol): -1576.5203536231
Atomization enthalpy at 298.15 K (kcal/mol): -1585.410901135
Atomization free energy at 298.15 K (kcal/mol): -1459.536360789