Molecule SMILES: c1nc(c(c(=O)o1)F)O
Rotational constants A, B, C (GHz): 2.43545, 1.91208, 1.07113
Dipole moment mu (Debye): 4.485
Isotropic polarizability alpha (Bohr^3): 57.8
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 974.932
Zero-point vibrational energy (Hartree): 0.06555
Internal energy at 0 K (Hartree): -533.838705
Internal energy at 298.15 K (Hartree): -533.831772
Enthalpy at 298.15 K (Hartree): -533.830828
Free energy at 298.15 K (Hartree): -533.870307
Heat capacity at 298.15 K (cal/mol K): 25.555
Atomization energy at 0 K (kcal/mol): -1226.6188251871
Atomization energy at 298.15 K (kcal/mol): -1232.04489551
Atomization enthalpy at 298.15 K (kcal/mol): -1237.969835488
Atomization free energy at 298.15 K (kcal/mol): -1149.6893593321