Molecule SMILES: Cc1cccnc1C#N
Rotational constants A, B, C (GHz): 2.92881, 1.55179, 1.02072
Dipole moment mu (Debye): 5.4715
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1099.6449
Zero-point vibrational energy (Hartree): 0.114519
Internal energy at 0 K (Hartree): -379.751824
Internal energy at 298.15 K (Hartree): -379.744095
Enthalpy at 298.15 K (Hartree): -379.74315
Free energy at 298.15 K (Hartree): -379.784506
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1666.07404554
Atomization energy at 298.15 K (kcal/mol): -1674.5567122021
Atomization enthalpy at 298.15 K (kcal/mol): -1682.853008691
Atomization free energy at 298.15 K (kcal/mol): -1563.7091298791