Molecule SMILES: c1c(nc(c(n1)O)F)N
Rotational constants A, B, C (GHz): 3.14051, 1.44157, 0.98884
Dipole moment mu (Debye): 3.131
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1080.295
Zero-point vibrational energy (Hartree): 0.090155
Internal energy at 0 K (Hartree): -494.091207
Internal energy at 298.15 K (Hartree): -494.083898
Enthalpy at 298.15 K (Hartree): -494.082954
Free energy at 298.15 K (Hartree): -494.122822
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1360.524225715
Atomization energy at 298.15 K (kcal/mol): -1367.491458142
Atomization enthalpy at 298.15 K (kcal/mol): -1374.60239013
Atomization free energy at 298.15 K (kcal/mol): -1270.127789211