Molecule SMILES: Cc1nc(co1)C#N
Rotational constants A, B, C (GHz): 6.88342, 1.33564, 1.12644
Dipole moment mu (Debye): 5.2357
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 978.3172
Zero-point vibrational energy (Hartree): 0.084681
Internal energy at 0 K (Hartree): -377.57614
Internal energy at 298.15 K (Hartree): -377.569256
Enthalpy at 298.15 K (Hartree): -377.568312
Free energy at 298.15 K (Hartree): -377.607561
Heat capacity at 298.15 K (cal/mol K): 24.163
Atomization energy at 0 K (kcal/mol): -1323.345572483
Atomization energy at 298.15 K (kcal/mol): -1329.691571
Atomization enthalpy at 298.15 K (kcal/mol): -1336.210134492
Atomization free energy at 298.15 K (kcal/mol): -1242.431424478