Molecule SMILES: CCN1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.4338, 1.39995, 1.07918
Dipole moment mu (Debye): 3.5203
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1184.549
Zero-point vibrational energy (Hartree): 0.159515
Internal energy at 0 K (Hartree): -382.038637
Internal energy at 298.15 K (Hartree): -382.029981
Enthalpy at 298.15 K (Hartree): -382.029037
Free energy at 298.15 K (Hartree): -382.072187
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1845.366544529
Atomization energy at 298.15 K (kcal/mol): -1856.8217213241
Atomization enthalpy at 298.15 K (kcal/mol): -1867.490629342
Atomization free energy at 298.15 K (kcal/mol): -1716.804383136