Molecule SMILES: CC1(CN1C1CC1)C#N
Rotational constants A, B, C (GHz): 3.01201, 1.03472, 0.99962
Dipole moment mu (Debye): 4.7557
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1301.2953
Zero-point vibrational energy (Hartree): 0.158122
Internal energy at 0 K (Hartree): -382.039293
Internal energy at 298.15 K (Hartree): -382.030169
Enthalpy at 298.15 K (Hartree): -382.029224
Free energy at 298.15 K (Hartree): -382.073455
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1845.778190433
Atomization energy at 298.15 K (kcal/mol): -1856.9396930161
Atomization enthalpy at 298.15 K (kcal/mol): -1867.607973525
Atomization free energy at 298.15 K (kcal/mol): -1717.6000645481