Molecule SMILES: c1cc(oc(=O)c1F)N
Rotational constants A, B, C (GHz): 3.19431, 1.39873, 0.97337
Dipole moment mu (Debye): 6.0158
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1090.1572
Zero-point vibrational energy (Hartree): 0.088773
Internal energy at 0 K (Hartree): -497.90625
Internal energy at 298.15 K (Hartree): -497.898764
Enthalpy at 298.15 K (Hartree): -497.897819
Free energy at 298.15 K (Hartree): -497.938145
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1405.3371534411
Atomization energy at 298.15 K (kcal/mol): -1412.1939442841
Atomization enthalpy at 298.15 K (kcal/mol): -1419.3042487631
Atomization free energy at 298.15 K (kcal/mol): -1315.4766096231