Molecule SMILES: c1c(nc(o1)CN)C#N
Rotational constants A, B, C (GHz): 5.92243, 0.88814, 0.80239
Dipole moment mu (Debye): 6.0215
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1356.1727
Zero-point vibrational energy (Hartree): 0.102567
Internal energy at 0 K (Hartree): -432.901566
Internal energy at 298.15 K (Hartree): -432.893495
Enthalpy at 298.15 K (Hartree): -432.892551
Free energy at 298.15 K (Hartree): -432.93506
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1474.758474111
Atomization energy at 298.15 K (kcal/mol): -1482.136724933
Atomization enthalpy at 298.15 K (kcal/mol): -1489.840652926
Atomization free energy at 298.15 K (kcal/mol): -1379.024446053