Molecule SMILES: CC1CCC1CCC#N
Rotational constants A, B, C (GHz): 3.2482, 0.77832, 0.68906
Dipole moment mu (Debye): 4.3441
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1677.4388
Zero-point vibrational energy (Hartree): 0.194223
Internal energy at 0 K (Hartree): -367.227772
Internal energy at 298.15 K (Hartree): -367.218025
Enthalpy at 298.15 K (Hartree): -367.217081
Free energy at 298.15 K (Hartree): -367.263075
Heat capacity at 298.15 K (cal/mol K): 35.781
Atomization energy at 0 K (kcal/mol): -2112.3120106741
Atomization energy at 298.15 K (kcal/mol): -2125.7488608911
Atomization enthalpy at 298.15 K (kcal/mol): -2138.196756924
Atomization free energy at 298.15 K (kcal/mol): -1965.1015368191