Molecule SMILES: NC1=NC2C(N1)C2C#N
Rotational constants A, B, C (GHz): 2.66598, 1.61344, 1.31475
Dipole moment mu (Debye): 4.5155
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 982.8722
Zero-point vibrational energy (Hartree): 0.115173
Internal energy at 0 K (Hartree): -413.003374
Internal energy at 298.15 K (Hartree): -412.995797
Enthalpy at 298.15 K (Hartree): -412.994853
Free energy at 298.15 K (Hartree): -413.035371
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1526.372971888
Atomization energy at 298.15 K (kcal/mol): -1534.9497649
Atomization enthalpy at 298.15 K (kcal/mol): -1543.246688898
Atomization free energy at 298.15 K (kcal/mol): -1422.961998724