Molecule SMILES: CCC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.40093, 1.50564, 1.16284
Dipole moment mu (Debye): 4.7972
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1131.6802
Zero-point vibrational energy (Hartree): 0.159249
Internal energy at 0 K (Hartree): -382.038551
Internal energy at 298.15 K (Hartree): -382.029876
Enthalpy at 298.15 K (Hartree): -382.028931
Free energy at 298.15 K (Hartree): -382.071729
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1845.312578755
Atomization energy at 298.15 K (kcal/mol): -1856.7558328791
Atomization enthalpy at 298.15 K (kcal/mol): -1867.424113388
Atomization free energy at 298.15 K (kcal/mol): -1716.5169840141