Molecule SMILES: c1c(nc(c(n1)N)F)O
Rotational constants A, B, C (GHz): 3.16638, 1.43488, 0.98825
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1077.1392
Zero-point vibrational energy (Hartree): 0.090246
Internal energy at 0 K (Hartree): -494.094062
Internal energy at 298.15 K (Hartree): -494.086791
Enthalpy at 298.15 K (Hartree): -494.085847
Free energy at 298.15 K (Hartree): -494.125618
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1362.31576391
Atomization energy at 298.15 K (kcal/mol): -1369.306841679
Atomization enthalpy at 298.15 K (kcal/mol): -1376.417773667
Atomization free energy at 298.15 K (kcal/mol): -1271.882304375