Molecule SMILES: CC1(CCC2CN12)C#N
Rotational constants A, B, C (GHz): 2.54263, 1.55015, 1.35418
Dipole moment mu (Debye): 4.7136
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1046.1065
Zero-point vibrational energy (Hartree): 0.160558
Internal energy at 0 K (Hartree): -382.07324
Internal energy at 298.15 K (Hartree): -382.065099
Enthalpy at 298.15 K (Hartree): -382.064154
Free energy at 298.15 K (Hartree): -382.105519
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1867.0802384561
Atomization energy at 298.15 K (kcal/mol): -1878.8585823861
Atomization enthalpy at 298.15 K (kcal/mol): -1889.526862895
Atomization free energy at 298.15 K (kcal/mol): -1737.7205131241