Molecule SMILES: CN1C(CC11CC1)C#N
Rotational constants A, B, C (GHz): 2.83081, 1.30682, 1.17182
Dipole moment mu (Debye): 3.2351
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1138.9261
Zero-point vibrational energy (Hartree): 0.158731
Internal energy at 0 K (Hartree): -382.041806
Internal energy at 298.15 K (Hartree): -382.032965
Enthalpy at 298.15 K (Hartree): -382.032021
Free energy at 298.15 K (Hartree): -382.075355
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1847.35512055
Atomization energy at 298.15 K (kcal/mol): -1858.6942081801
Atomization enthalpy at 298.15 K (kcal/mol): -1869.363116198
Atomization free energy at 298.15 K (kcal/mol): -1718.792331648