Molecule SMILES: OC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.65711, 2.07784, 1.32502
Dipole moment mu (Debye): 2.4483
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 850.418
Zero-point vibrational energy (Hartree): 0.096678
Internal energy at 0 K (Hartree): -398.640469
Internal energy at 298.15 K (Hartree): -398.633963
Enthalpy at 298.15 K (Hartree): -398.633018
Free energy at 298.15 K (Hartree): -398.67103
Heat capacity at 298.15 K (cal/mol K): 25.177
Atomization energy at 0 K (kcal/mol): -1375.6409175251
Atomization energy at 298.15 K (kcal/mol): -1383.112667188
Atomization enthalpy at 298.15 K (kcal/mol): -1390.223599176
Atomization free energy at 298.15 K (kcal/mol): -1287.5537141411