Molecule SMILES: C1CCC(CC1)(C#N)N
Rotational constants A, B, C (GHz): 2.22779, 1.38276, 1.31445
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1141.3296
Zero-point vibrational energy (Hartree): 0.185434
Internal energy at 0 K (Hartree): -383.309346
Internal energy at 298.15 K (Hartree): -383.300644
Enthalpy at 298.15 K (Hartree): -383.2997
Free energy at 298.15 K (Hartree): -383.342148
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -2014.896258496
Atomization energy at 298.15 K (kcal/mol): -2028.099675365
Atomization enthalpy at 298.15 K (kcal/mol): -2039.954575393
Atomization free energy at 298.15 K (kcal/mol): -1872.493758599