Molecule SMILES: c1c(nc(o1)C#N)C#N
Rotational constants A, B, C (GHz): 6.28036, 0.95263, 0.82716
Dipole moment mu (Debye): 3.659
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1225.7175
Zero-point vibrational energy (Hartree): 0.055568
Internal energy at 0 K (Hartree): -430.508904
Internal energy at 298.15 K (Hartree): -430.50202
Enthalpy at 298.15 K (Hartree): -430.501076
Free energy at 298.15 K (Hartree): -430.540729
Heat capacity at 298.15 K (cal/mol K): 24.125
Atomization energy at 0 K (kcal/mol): -1229.044774981
Atomization energy at 298.15 K (kcal/mol): -1233.6136680101
Atomization enthalpy at 298.15 K (kcal/mol): -1238.945611983
Atomization free energy at 298.15 K (kcal/mol): -1159.005357946