Molecule SMILES: OC1CC11NCC1C#N
Rotational constants A, B, C (GHz): 2.42127, 1.35756, 1.09657
Dipole moment mu (Debye): 5.1497
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1147.6251
Zero-point vibrational energy (Hartree): 0.13568
Internal energy at 0 K (Hartree): -417.965303
Internal energy at 298.15 K (Hartree): -417.956662
Enthalpy at 298.15 K (Hartree): -417.955717
Free energy at 298.15 K (Hartree): -417.999066
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1663.015566674
Atomization energy at 298.15 K (kcal/mol): -1672.7024231071
Atomization enthalpy at 298.15 K (kcal/mol): -1682.184711606
Atomization free energy at 298.15 K (kcal/mol): -1547.702002798