Molecule SMILES: c1nc(=O)c(c(o1)N)F
Rotational constants A, B, C (GHz): 2.42538, 1.90442, 1.06768
Dipole moment mu (Debye): 6.7136
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 994.5466
Zero-point vibrational energy (Hartree): 0.077531
Internal energy at 0 K (Hartree): -513.945423
Internal energy at 298.15 K (Hartree): -513.938045
Enthalpy at 298.15 K (Hartree): -513.937101
Free energy at 298.15 K (Hartree): -513.977377
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1281.314392154
Atomization energy at 298.15 K (kcal/mol): -1287.349773716
Atomization enthalpy at 298.15 K (kcal/mol): -1293.867709699
Atomization free energy at 298.15 K (kcal/mol): -1197.8682453341