Molecule SMILES: CC1C(C#N)C2(C)CN12
Rotational constants A, B, C (GHz): 2.15395, 1.66258, 1.1642
Dipole moment mu (Debye): 2.6204
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1125.3537
Zero-point vibrational energy (Hartree): 0.158704
Internal energy at 0 K (Hartree): -382.051849
Internal energy at 298.15 K (Hartree): -382.042865
Enthalpy at 298.15 K (Hartree): -382.041921
Free energy at 298.15 K (Hartree): -382.085263
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1853.657193437
Atomization energy at 298.15 K (kcal/mol): -1864.9065472801
Atomization enthalpy at 298.15 K (kcal/mol): -1875.575455298
Atomization free energy at 298.15 K (kcal/mol): -1725.00969082