Molecule SMILES: OC1=C(F)C=CC(=N)O1
Rotational constants A, B, C (GHz): 3.05617, 1.43541, 0.97669
Dipole moment mu (Debye): 1.4827
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1083.8257
Zero-point vibrational energy (Hartree): 0.088313
Internal energy at 0 K (Hartree): -497.872711
Internal energy at 298.15 K (Hartree): -497.865254
Enthalpy at 298.15 K (Hartree): -497.86431
Free energy at 298.15 K (Hartree): -497.904677
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1384.2911290901
Atomization energy at 298.15 K (kcal/mol): -1391.1661176941
Atomization enthalpy at 298.15 K (kcal/mol): -1398.277049682
Atomization free energy at 298.15 K (kcal/mol): -1294.4751384111