Molecule SMILES: c1c(c(nc(n1)N)O)F
Rotational constants A, B, C (GHz): 3.19389, 1.42451, 0.98559
Dipole moment mu (Debye): 2.5083
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1076.4498
Zero-point vibrational energy (Hartree): 0.09077
Internal energy at 0 K (Hartree): -494.099873
Internal energy at 298.15 K (Hartree): -494.092628
Enthalpy at 298.15 K (Hartree): -494.091684
Free energy at 298.15 K (Hartree): -494.131438
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1365.962218709
Atomization energy at 298.15 K (kcal/mol): -1372.969611712
Atomization enthalpy at 298.15 K (kcal/mol): -1380.0805437
Atomization free energy at 298.15 K (kcal/mol): -1275.534406755