Molecule SMILES: Cc1ncc(nn1)C#N
Rotational constants A, B, C (GHz): 5.96566, 1.05311, 0.90007
Dipole moment mu (Debye): 4.2435
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.1012
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1205.2402
Zero-point vibrational energy (Hartree): 0.08957
Internal energy at 0 K (Hartree): -411.813525
Internal energy at 298.15 K (Hartree): -411.805867
Enthalpy at 298.15 K (Hartree): -411.804923
Free energy at 298.15 K (Hartree): -411.846379
Heat capacity at 298.15 K (cal/mol K): 26.947
Atomization energy at 0 K (kcal/mol): -1407.583635661
Atomization energy at 298.15 K (kcal/mol): -1414.332494956
Atomization enthalpy at 298.15 K (kcal/mol): -1421.443426944
Atomization free energy at 298.15 K (kcal/mol): -1318.081399482