Molecule SMILES: Cc1c(c(co1)N)C#N
Rotational constants A, B, C (GHz): 2.02443, 1.87673, 0.98083
Dipole moment mu (Debye): 3.6673
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1137.3018
Zero-point vibrational energy (Hartree): 0.113049
Internal energy at 0 K (Hartree): -416.859336
Internal energy at 298.15 K (Hartree): -416.850711
Enthalpy at 298.15 K (Hartree): -416.849767
Free energy at 298.15 K (Hartree): -416.892693
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1596.862940385
Atomization energy at 298.15 K (kcal/mol): -1604.782731474
Atomization enthalpy at 298.15 K (kcal/mol): -1613.079655472
Atomization free energy at 298.15 K (kcal/mol): -1494.665569627