Molecule SMILES: CNc1nc(no1)C#N
Rotational constants A, B, C (GHz): 7.09408, 0.91129, 0.81215
Dipole moment mu (Debye): 7.1024
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1318.8134
Zero-point vibrational energy (Hartree): 0.089922
Internal energy at 0 K (Hartree): -448.936067
Internal energy at 298.15 K (Hartree): -448.927879
Enthalpy at 298.15 K (Hartree): -448.926934
Free energy at 298.15 K (Hartree): -448.9696
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1347.803990776
Atomization energy at 298.15 K (kcal/mol): -1354.219642792
Atomization enthalpy at 298.15 K (kcal/mol): -1361.329947271
Atomization free energy at 298.15 K (kcal/mol): -1258.471809536