Molecule SMILES: c1c(nc(c(n1)F)N)O
Rotational constants A, B, C (GHz): 3.21366, 1.42432, 0.98742
Dipole moment mu (Debye): 3.2898
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1072.1119
Zero-point vibrational energy (Hartree): 0.090293
Internal energy at 0 K (Hartree): -494.097023
Internal energy at 298.15 K (Hartree): -494.089771
Enthalpy at 298.15 K (Hartree): -494.088827
Free energy at 298.15 K (Hartree): -494.128532
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1364.173818059
Atomization energy at 298.15 K (kcal/mol): -1371.176818499
Atomization enthalpy at 298.15 K (kcal/mol): -1378.287750487
Atomization free energy at 298.15 K (kcal/mol): -1273.710865601