Molecule SMILES: C1CCN(CC1)CC#N
Rotational constants A, B, C (GHz): 3.64446, 0.97834, 0.82781
Dipole moment mu (Debye): 4.1942
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1410.545
Zero-point vibrational energy (Hartree): 0.185131
Internal energy at 0 K (Hartree): -383.292833
Internal energy at 298.15 K (Hartree): -383.28427
Enthalpy at 298.15 K (Hartree): -383.283326
Free energy at 298.15 K (Hartree): -383.326284
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -2004.534202379
Atomization energy at 298.15 K (kcal/mol): -2017.824842999
Atomization enthalpy at 298.15 K (kcal/mol): -2029.679743027
Atomization free energy at 298.15 K (kcal/mol): -1862.538955823