Molecule SMILES: OC1=CC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.18079, 1.3995, 0.97189
Dipole moment mu (Debye): 3.4199
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1085.1485
Zero-point vibrational energy (Hartree): 0.088586
Internal energy at 0 K (Hartree): -497.878489
Internal energy at 298.15 K (Hartree): -497.871128
Enthalpy at 298.15 K (Hartree): -497.870184
Free energy at 298.15 K (Hartree): -497.910355
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1387.9168760921
Atomization energy at 298.15 K (kcal/mol): -1394.85210556
Atomization enthalpy at 298.15 K (kcal/mol): -1401.963037548
Atomization free energy at 298.15 K (kcal/mol): -1298.0381345131