Molecule SMILES: CC1C2CC(CN12)C#N
Rotational constants A, B, C (GHz): 3.7136, 1.06585, 1.05701
Dipole moment mu (Debye): 4.271
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1215.2667
Zero-point vibrational energy (Hartree): 0.160862
Internal energy at 0 K (Hartree): -382.069755
Internal energy at 298.15 K (Hartree): -382.061267
Enthalpy at 298.15 K (Hartree): -382.060322
Free energy at 298.15 K (Hartree): -382.103365
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1864.893369591
Atomization energy at 298.15 K (kcal/mol): -1876.4539678981
Atomization enthalpy at 298.15 K (kcal/mol): -1887.122248407
Atomization free energy at 298.15 K (kcal/mol): -1736.3688587381