Molecule SMILES: c1nc(c(o1)C#N)CN
Rotational constants A, B, C (GHz): 2.17149, 1.79218, 0.99433
Dipole moment mu (Debye): 3.6357
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1105.5359
Zero-point vibrational energy (Hartree): 0.102726
Internal energy at 0 K (Hartree): -432.90015
Internal energy at 298.15 K (Hartree): -432.892149
Enthalpy at 298.15 K (Hartree): -432.891205
Free energy at 298.15 K (Hartree): -432.933479
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1473.869921367
Atomization energy at 298.15 K (kcal/mol): -1481.292097819
Atomization enthalpy at 298.15 K (kcal/mol): -1488.996025812
Atomization free energy at 298.15 K (kcal/mol): -1378.032354324