Molecule SMILES: CN1CCCC(C1)C#N
Rotational constants A, B, C (GHz): 2.82409, 1.15076, 0.8632
Dipole moment mu (Debye): 4.2312
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1356.9396
Zero-point vibrational energy (Hartree): 0.184821
Internal energy at 0 K (Hartree): -383.297146
Internal energy at 298.15 K (Hartree): -383.288414
Enthalpy at 298.15 K (Hartree): -383.287469
Free energy at 298.15 K (Hartree): -383.33037
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -2007.240648696
Atomization energy at 298.15 K (kcal/mol): -2020.4252402951
Atomization enthalpy at 298.15 K (kcal/mol): -2032.279512814
Atomization free energy at 298.15 K (kcal/mol): -1865.1029575971