Molecule SMILES: Cc1cnc(cn1)C#N
Rotational constants A, B, C (GHz): 5.85252, 1.02954, 0.88028
Dipole moment mu (Debye): 4.8761
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1242.3127
Zero-point vibrational energy (Hartree): 0.102293
Internal energy at 0 K (Hartree): -395.796663
Internal energy at 298.15 K (Hartree): -395.788954
Enthalpy at 298.15 K (Hartree): -395.78801
Free energy at 298.15 K (Hartree): -395.829674
Heat capacity at 298.15 K (cal/mol K): 27.456
Atomization energy at 0 K (kcal/mol): -1545.6067502471
Atomization energy at 298.15 K (kcal/mol): -1553.212786836
Atomization enthalpy at 298.15 K (kcal/mol): -1560.916714829
Atomization free energy at 298.15 K (kcal/mol): -1449.8256590141