Molecule SMILES: c1c(nc(c(n1)O)N)F
Rotational constants A, B, C (GHz): 3.21908, 1.41258, 0.98224
Dipole moment mu (Debye): 2.6929
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1072.2695
Zero-point vibrational energy (Hartree): 0.090301
Internal energy at 0 K (Hartree): -494.0978
Internal energy at 298.15 K (Hartree): -494.090552
Enthalpy at 298.15 K (Hartree): -494.089608
Free energy at 298.15 K (Hartree): -494.129304
Heat capacity at 298.15 K (cal/mol K): 28.257
Atomization energy at 0 K (kcal/mol): -1364.661392552
Atomization energy at 298.15 K (kcal/mol): -1371.666903028
Atomization enthalpy at 298.15 K (kcal/mol): -1378.777835016
Atomization free energy at 298.15 K (kcal/mol): -1274.195302549