Molecule SMILES: Cc1cnc(nn1)C#N
Rotational constants A, B, C (GHz): 5.97233, 1.05742, 0.9034
Dipole moment mu (Debye): 6.1985
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1204.3021
Zero-point vibrational energy (Hartree): 0.089542
Internal energy at 0 K (Hartree): -411.809926
Internal energy at 298.15 K (Hartree): -411.80225
Enthalpy at 298.15 K (Hartree): -411.801306
Free energy at 298.15 K (Hartree): -411.842929
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1405.32523077
Atomization energy at 298.15 K (kcal/mol): -1412.062794903
Atomization enthalpy at 298.15 K (kcal/mol): -1419.173726891
Atomization free energy at 298.15 K (kcal/mol): -1315.9164934321