Molecule SMILES: CC1C(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.26033, 1.71624, 1.32178
Dipole moment mu (Debye): 2.4655
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1045.113
Zero-point vibrational energy (Hartree): 0.160475
Internal energy at 0 K (Hartree): -382.042153
Internal energy at 298.15 K (Hartree): -382.03387
Enthalpy at 298.15 K (Hartree): -382.032926
Free energy at 298.15 K (Hartree): -382.075533
Heat capacity at 298.15 K (cal/mol K): 31.327
Atomization energy at 0 K (kcal/mol): -1847.572866173
Atomization energy at 298.15 K (kcal/mol): -1859.262103825
Atomization enthalpy at 298.15 K (kcal/mol): -1869.931011843
Atomization free energy at 298.15 K (kcal/mol): -1718.90402825