Molecule SMILES: CC1CCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.61647, 1.18602, 1.04178
Dipole moment mu (Debye): 5.0672
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1195.1845
Zero-point vibrational energy (Hartree): 0.160721
Internal energy at 0 K (Hartree): -382.077744
Internal energy at 298.15 K (Hartree): -382.069522
Enthalpy at 298.15 K (Hartree): -382.068578
Free energy at 298.15 K (Hartree): -382.110289
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1869.9065389921
Atomization energy at 298.15 K (kcal/mol): -1881.6340546931
Atomization enthalpy at 298.15 K (kcal/mol): -1892.302962711
Atomization free energy at 298.15 K (kcal/mol): -1740.7137310541