Molecule SMILES: N#CC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.27862, 1.78095, 1.22702
Dipole moment mu (Debye): 5.2198
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1000.0096
Zero-point vibrational energy (Hartree): 0.101211
Internal energy at 0 K (Hartree): -395.690728
Internal energy at 298.15 K (Hartree): -395.683092
Enthalpy at 298.15 K (Hartree): -395.682147
Free energy at 298.15 K (Hartree): -395.722922
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1479.131584332
Atomization energy at 298.15 K (kcal/mol): -1486.783429078
Atomization enthalpy at 298.15 K (kcal/mol): -1494.486729562
Atomization free energy at 298.15 K (kcal/mol): -1382.837818246