Molecule SMILES: C1CCC(C1)C#N
Rotational constants A, B, C (GHz): 6.2946, 1.78315, 1.48947
Dipole moment mu (Debye): 4.2811
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.3087
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 818.195
Zero-point vibrational energy (Hartree): 0.139266
Internal energy at 0 K (Hartree): -288.67829
Internal energy at 298.15 K (Hartree): -288.671443
Enthalpy at 298.15 K (Hartree): -288.670499
Free energy at 298.15 K (Hartree): -288.710744
Heat capacity at 298.15 K (cal/mol K): 24.464
Atomization energy at 0 K (kcal/mol): -1575.88845206
Atomization energy at 298.15 K (kcal/mol): -1585.812506895
Atomization enthalpy at 298.15 K (kcal/mol): -1594.703681916
Atomization free energy at 298.15 K (kcal/mol): -1471.886365418