Molecule SMILES: CC1(CCC11CN1)C#N
Rotational constants A, B, C (GHz): 2.11729, 1.61748, 1.33574
Dipole moment mu (Debye): 3.9219
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1076.0497
Zero-point vibrational energy (Hartree): 0.15939
Internal energy at 0 K (Hartree): -382.052562
Internal energy at 298.15 K (Hartree): -382.043776
Enthalpy at 298.15 K (Hartree): -382.042832
Free energy at 298.15 K (Hartree): -382.085913
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -1854.1046073541
Atomization energy at 298.15 K (kcal/mol): -1865.4782079791
Atomization enthalpy at 298.15 K (kcal/mol): -1876.147115997
Atomization free energy at 298.15 K (kcal/mol): -1725.4175716701