Molecule SMILES: CNc1ncc(o1)C#N
Rotational constants A, B, C (GHz): 6.32843, 0.91297, 0.80263
Dipole moment mu (Debye): 5.5327
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1347.025
Zero-point vibrational energy (Hartree): 0.102203
Internal energy at 0 K (Hartree): -432.913887
Internal energy at 298.15 K (Hartree): -432.905617
Enthalpy at 298.15 K (Hartree): -432.904673
Free energy at 298.15 K (Hartree): -432.947309
Heat capacity at 298.15 K (cal/mol K): 28.799
Atomization energy at 0 K (kcal/mol): -1482.4900125
Atomization energy at 298.15 K (kcal/mol): -1489.743389031
Atomization enthalpy at 298.15 K (kcal/mol): -1497.447317024
Atomization free energy at 298.15 K (kcal/mol): -1386.710803794