Molecule SMILES: c1nc(c(o1)CN)C#N
Rotational constants A, B, C (GHz): 2.19045, 1.768, 0.99027
Dipole moment mu (Debye): 5.9227
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1108.5237
Zero-point vibrational energy (Hartree): 0.102561
Internal energy at 0 K (Hartree): -432.900509
Internal energy at 298.15 K (Hartree): -432.89244
Enthalpy at 298.15 K (Hartree): -432.891496
Free energy at 298.15 K (Hartree): -432.934316
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1474.095197098
Atomization energy at 298.15 K (kcal/mol): -1481.4747029381
Atomization enthalpy at 298.15 K (kcal/mol): -1489.178630931
Atomization free energy at 298.15 K (kcal/mol): -1378.557579357