Molecule SMILES: CN1CCCCC1C#N
Rotational constants A, B, C (GHz): 2.55298, 1.39369, 0.95893
Dipole moment mu (Debye): 4.2004
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1251.2857
Zero-point vibrational energy (Hartree): 0.184719
Internal energy at 0 K (Hartree): -383.293625
Internal energy at 298.15 K (Hartree): -383.28495
Enthalpy at 298.15 K (Hartree): -383.284006
Free energy at 298.15 K (Hartree): -383.326694
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -2005.0311895071
Atomization energy at 298.15 K (kcal/mol): -2018.251549119
Atomization enthalpy at 298.15 K (kcal/mol): -2030.106449147
Atomization free energy at 298.15 K (kcal/mol): -1862.796234513