Molecule SMILES: c1nc(c(c(n1)O)F)N
Rotational constants A, B, C (GHz): 2.45753, 1.87617, 1.06437
Dipole moment mu (Debye): 1.3651
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1011.5469
Zero-point vibrational energy (Hartree): 0.090886
Internal energy at 0 K (Hartree): -494.098445
Internal energy at 298.15 K (Hartree): -494.091128
Enthalpy at 298.15 K (Hartree): -494.090183
Free energy at 298.15 K (Hartree): -494.130035
Heat capacity at 298.15 K (cal/mol K): 28.017
Atomization energy at 0 K (kcal/mol): -1365.0661358571
Atomization energy at 298.15 K (kcal/mol): -1372.0283482121
Atomization enthalpy at 298.15 K (kcal/mol): -1379.1386526911
Atomization free energy at 298.15 K (kcal/mol): -1274.654011628