Molecule SMILES: N#CC1NCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.17131, 0.958, 0.82886
Dipole moment mu (Debye): 4.1685
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1300.3342
Zero-point vibrational energy (Hartree): 0.102364
Internal energy at 0 K (Hartree): -395.749741
Internal energy at 298.15 K (Hartree): -395.741707
Enthalpy at 298.15 K (Hartree): -395.740762
Free energy at 298.15 K (Hartree): -395.783236
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1516.162772949
Atomization energy at 298.15 K (kcal/mol): -1523.5648691131
Atomization enthalpy at 298.15 K (kcal/mol): -1531.268169597
Atomization free energy at 298.15 K (kcal/mol): -1420.685396072