Molecule SMILES: Cn1cc(nc1)C#N
Rotational constants A, B, C (GHz): 6.95919, 1.31814, 1.11606
Dipole moment mu (Debye): 7.8544
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 996.7673
Zero-point vibrational energy (Hartree): 0.097646
Internal energy at 0 K (Hartree): -357.697006
Internal energy at 298.15 K (Hartree): -357.689938
Enthalpy at 298.15 K (Hartree): -357.688994
Free energy at 298.15 K (Hartree): -357.728852
Heat capacity at 298.15 K (cal/mol K): 24.716
Atomization energy at 0 K (kcal/mol): -1386.919136782
Atomization energy at 298.15 K (kcal/mol): -1394.038226387
Atomization enthalpy at 298.15 K (kcal/mol): -1401.149785884
Atomization free energy at 298.15 K (kcal/mol): -1299.534115969