Molecule SMILES: CC1CCC(CC1)C#N
Rotational constants A, B, C (GHz): 4.14168, 0.9161, 0.79151
Dipole moment mu (Debye): 4.3237
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.3462
Electronic spatial extent r2 (Bohr^2): 1473.599
Zero-point vibrational energy (Hartree): 0.196253
Internal energy at 0 K (Hartree): -367.265328
Internal energy at 298.15 K (Hartree): -367.256384
Enthalpy at 298.15 K (Hartree): -367.25544
Free energy at 298.15 K (Hartree): -367.298753
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -2135.8787386781
Atomization energy at 298.15 K (kcal/mol): -2149.8194786221
Atomization enthalpy at 298.15 K (kcal/mol): -2162.267374655
Atomization free energy at 298.15 K (kcal/mol): -1987.489802921