Molecule SMILES: c1c(c(nc(n1)O)N)F
Rotational constants A, B, C (GHz): 3.24476, 1.41485, 0.98552
Dipole moment mu (Debye): 1.9949
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1072.4798
Zero-point vibrational energy (Hartree): 0.090775
Internal energy at 0 K (Hartree): -494.102211
Internal energy at 298.15 K (Hartree): -494.094916
Enthalpy at 298.15 K (Hartree): -494.093972
Free energy at 298.15 K (Hartree): -494.133814
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1367.429334751
Atomization energy at 298.15 K (kcal/mol): -1374.405352304
Atomization enthalpy at 298.15 K (kcal/mol): -1381.516284292
Atomization free energy at 298.15 K (kcal/mol): -1277.025368139