Molecule SMILES: OC1=CC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.07797, 1.74341, 0.94802
Dipole moment mu (Debye): 3.0509
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1106.3378
Zero-point vibrational energy (Hartree): 0.088542
Internal energy at 0 K (Hartree): -497.887921
Internal energy at 298.15 K (Hartree): -497.880612
Enthalpy at 298.15 K (Hartree): -497.879668
Free energy at 298.15 K (Hartree): -497.919767
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1393.8355409801
Atomization energy at 298.15 K (kcal/mol): -1400.8034009161
Atomization enthalpy at 298.15 K (kcal/mol): -1407.9143329041
Atomization free energy at 298.15 K (kcal/mol): -1303.9442492211