Molecule SMILES: N#CC1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 5.76189, 1.00036, 0.93661
Dipole moment mu (Debye): 1.5235
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1180.9857
Zero-point vibrational energy (Hartree): 0.101713
Internal energy at 0 K (Hartree): -395.702501
Internal energy at 298.15 K (Hartree): -395.694864
Enthalpy at 298.15 K (Hartree): -395.69392
Free energy at 298.15 K (Hartree): -395.73491
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1486.519247789
Atomization energy at 298.15 K (kcal/mol): -1494.170465026
Atomization enthalpy at 298.15 K (kcal/mol): -1501.874393019
Atomization free energy at 298.15 K (kcal/mol): -1390.3603961381