Molecule SMILES: CN1CC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.43829, 1.54123, 1.09551
Dipole moment mu (Debye): 4.7183
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1142.8382
Zero-point vibrational energy (Hartree): 0.160032
Internal energy at 0 K (Hartree): -382.043966
Internal energy at 298.15 K (Hartree): -382.035574
Enthalpy at 298.15 K (Hartree): -382.034629
Free energy at 298.15 K (Hartree): -382.077216
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1848.71053999
Atomization energy at 298.15 K (kcal/mol): -1860.3313791611
Atomization enthalpy at 298.15 K (kcal/mol): -1870.99965967
Atomization free energy at 298.15 K (kcal/mol): -1719.9601258971