Molecule SMILES: CC1CC2(CN2)C1C#N
Rotational constants A, B, C (GHz): 2.33916, 1.49912, 1.05762
Dipole moment mu (Debye): 5.22
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1179.3686
Zero-point vibrational energy (Hartree): 0.159551
Internal energy at 0 K (Hartree): -382.051313
Internal energy at 298.15 K (Hartree): -382.042548
Enthalpy at 298.15 K (Hartree): -382.041604
Free energy at 298.15 K (Hartree): -382.084932
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1853.320848613
Atomization energy at 298.15 K (kcal/mol): -1864.7076269271
Atomization enthalpy at 298.15 K (kcal/mol): -1875.376534945
Atomization free energy at 298.15 K (kcal/mol): -1724.801985341