Molecule SMILES: Cc1cnc(nc1)C#N
Rotational constants A, B, C (GHz): 5.89458, 1.0326, 0.88353
Dipole moment mu (Debye): 6.8352
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1241.5059
Zero-point vibrational energy (Hartree): 0.102379
Internal energy at 0 K (Hartree): -395.798003
Internal energy at 298.15 K (Hartree): -395.790224
Enthalpy at 298.15 K (Hartree): -395.78928
Free energy at 298.15 K (Hartree): -395.831737
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1546.447612307
Atomization energy at 298.15 K (kcal/mol): -1554.0097232661
Atomization enthalpy at 298.15 K (kcal/mol): -1561.713651259
Atomization free energy at 298.15 K (kcal/mol): -1451.120210081