Molecule SMILES: Cc1cnc(o1)CC#N
Rotational constants A, B, C (GHz): 3.60299, 1.05432, 0.87858
Dipole moment mu (Debye): 3.8802
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1292.147
Zero-point vibrational energy (Hartree): 0.11297
Internal energy at 0 K (Hartree): -416.864262
Internal energy at 298.15 K (Hartree): -416.855969
Enthalpy at 298.15 K (Hartree): -416.855025
Free energy at 298.15 K (Hartree): -416.898292
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1599.9540497191
Atomization energy at 298.15 K (kcal/mol): -1608.0821737961
Atomization enthalpy at 298.15 K (kcal/mol): -1616.379097794
Atomization free energy at 298.15 K (kcal/mol): -1498.1789925181