Molecule SMILES: CC1CNC1(C)C#N
Rotational constants A, B, C (GHz): 3.01034, 1.71918, 1.51479
Dipole moment mu (Debye): 3.1608
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 939.0878
Zero-point vibrational energy (Hartree): 0.153795
Internal energy at 0 K (Hartree): -343.984264
Internal energy at 298.15 K (Hartree): -343.975825
Enthalpy at 298.15 K (Hartree): -343.974881
Free energy at 298.15 K (Hartree): -344.016743
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1715.09504862
Atomization energy at 298.15 K (kcal/mol): -1725.797214615
Atomization enthalpy at 298.15 K (kcal/mol): -1735.873754137
Atomization free energy at 298.15 K (kcal/mol): -1594.987943493