Molecule SMILES: c1c(c(nc(n1)O)F)N
Rotational constants A, B, C (GHz): 3.21663, 1.42486, 0.9885
Dipole moment mu (Debye): 2.8446
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1076.7193
Zero-point vibrational energy (Hartree): 0.090678
Internal energy at 0 K (Hartree): -494.096989
Internal energy at 298.15 K (Hartree): -494.089706
Enthalpy at 298.15 K (Hartree): -494.088762
Free energy at 298.15 K (Hartree): -494.128645
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1364.152482753
Atomization energy at 298.15 K (kcal/mol): -1371.136030414
Atomization enthalpy at 298.15 K (kcal/mol): -1378.246962402
Atomization free energy at 298.15 K (kcal/mol): -1273.781774118