Molecule SMILES: CN1C2CC(CC#N)C12
Rotational constants A, B, C (GHz): 3.5201, 1.00744, 0.93451
Dipole moment mu (Debye): 3.1158
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1298.5024
Zero-point vibrational energy (Hartree): 0.159586
Internal energy at 0 K (Hartree): -382.033003
Internal energy at 298.15 K (Hartree): -382.024389
Enthalpy at 298.15 K (Hartree): -382.023444
Free energy at 298.15 K (Hartree): -382.066778
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1841.831158823
Atomization energy at 298.15 K (kcal/mol): -1853.312690996
Atomization enthalpy at 298.15 K (kcal/mol): -1863.980971505
Atomization free energy at 298.15 K (kcal/mol): -1713.410186955