Molecule SMILES: CN1CC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.72746, 1.21473, 1.1057
Dipole moment mu (Debye): 4.019
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1147.5419
Zero-point vibrational energy (Hartree): 0.161235
Internal energy at 0 K (Hartree): -382.058716
Internal energy at 298.15 K (Hartree): -382.050862
Enthalpy at 298.15 K (Hartree): -382.049918
Free energy at 298.15 K (Hartree): -382.09083
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1857.96629774
Atomization energy at 298.15 K (kcal/mol): -1869.9247367531
Atomization enthalpy at 298.15 K (kcal/mol): -1880.593644771
Atomization free energy at 298.15 K (kcal/mol): -1728.503033423