Molecule SMILES: N#CC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.06102, 1.91137, 1.2309
Dipole moment mu (Debye): 5.0377
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 995.0284
Zero-point vibrational energy (Hartree): 0.101907
Internal energy at 0 K (Hartree): -395.696876
Internal energy at 298.15 K (Hartree): -395.6893
Enthalpy at 298.15 K (Hartree): -395.688356
Free energy at 298.15 K (Hartree): -395.729359
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1482.989509664
Atomization energy at 298.15 K (kcal/mol): -1490.67900495
Atomization enthalpy at 298.15 K (kcal/mol): -1498.382932943
Atomization free energy at 298.15 K (kcal/mol): -1386.877093679