Molecule SMILES: c1nc(=O)c(c(o1)F)N
Rotational constants A, B, C (GHz): 2.46888, 1.87178, 1.06599
Dipole moment mu (Debye): 3.4012
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 989.2564
Zero-point vibrational energy (Hartree): 0.077891
Internal energy at 0 K (Hartree): -513.948257
Internal energy at 298.15 K (Hartree): -513.941044
Enthalpy at 298.15 K (Hartree): -513.9401
Free energy at 298.15 K (Hartree): -513.980002
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1283.0927526601
Atomization energy at 298.15 K (kcal/mol): -1289.231673207
Atomization enthalpy at 298.15 K (kcal/mol): -1295.7496091901
Atomization free energy at 298.15 K (kcal/mol): -1199.515456459