Molecule SMILES: CN1C2CCC(C#N)C12
Rotational constants A, B, C (GHz): 2.58005, 1.49415, 1.23322
Dipole moment mu (Debye): 4.0913
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1081.1358
Zero-point vibrational energy (Hartree): 0.160936
Internal energy at 0 K (Hartree): -382.065633
Internal energy at 298.15 K (Hartree): -382.057225
Enthalpy at 298.15 K (Hartree): -382.056281
Free energy at 298.15 K (Hartree): -382.098855
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1862.306777493
Atomization energy at 298.15 K (kcal/mol): -1873.9175765201
Atomization enthalpy at 298.15 K (kcal/mol): -1884.586484538
Atomization free energy at 298.15 K (kcal/mol): -1733.5387931481