Molecule SMILES: c1cc(oc(=O)c1N)F
Rotational constants A, B, C (GHz): 3.28647, 1.38555, 0.97552
Dipole moment mu (Debye): 4.0039
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1083.3964
Zero-point vibrational energy (Hartree): 0.0893
Internal energy at 0 K (Hartree): -497.908508
Internal energy at 298.15 K (Hartree): -497.901198
Enthalpy at 298.15 K (Hartree): -497.900254
Free energy at 298.15 K (Hartree): -497.94022
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1406.754068763
Atomization energy at 298.15 K (kcal/mol): -1413.7213011901
Atomization enthalpy at 298.15 K (kcal/mol): -1420.8322331781
Atomization free energy at 298.15 K (kcal/mol): -1316.778690798