Molecule SMILES: CC1(CNC11CC1)C#N
Rotational constants A, B, C (GHz): 2.18734, 1.55977, 1.32535
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1082.9697
Zero-point vibrational energy (Hartree): 0.159164
Internal energy at 0 K (Hartree): -382.049215
Internal energy at 298.15 K (Hartree): -382.040392
Enthalpy at 298.15 K (Hartree): -382.039447
Free energy at 298.15 K (Hartree): -382.082494
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1852.004334731
Atomization energy at 298.15 K (kcal/mol): -1863.3547175231
Atomization enthalpy at 298.15 K (kcal/mol): -1874.022998032
Atomization free energy at 298.15 K (kcal/mol): -1723.272118399