Molecule SMILES: Cc1c(cc(o1)N)C#N
Rotational constants A, B, C (GHz): 3.09936, 1.24498, 0.89407
Dipole moment mu (Debye): 5.3775
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1228.8652
Zero-point vibrational energy (Hartree): 0.112954
Internal energy at 0 K (Hartree): -416.864278
Internal energy at 298.15 K (Hartree): -416.855675
Enthalpy at 298.15 K (Hartree): -416.85473
Free energy at 298.15 K (Hartree): -416.897521
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1599.9640898631
Atomization energy at 298.15 K (kcal/mol): -1607.8976861501
Atomization enthalpy at 298.15 K (kcal/mol): -1616.1939826391
Atomization free energy at 298.15 K (kcal/mol): -1497.695183079