Molecule SMILES: c1c(c(c(nn1)F)N)O
Rotational constants A, B, C (GHz): 2.41441, 1.84997, 1.04817
Dipole moment mu (Debye): 5.4218
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1016.9506
Zero-point vibrational energy (Hartree): 0.089563
Internal energy at 0 K (Hartree): -494.051268
Internal energy at 298.15 K (Hartree): -494.043811
Enthalpy at 298.15 K (Hartree): -494.042867
Free energy at 298.15 K (Hartree): -494.082917
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1335.462143764
Atomization energy at 298.15 K (kcal/mol): -1342.336504859
Atomization enthalpy at 298.15 K (kcal/mol): -1349.447436847
Atomization free energy at 298.15 K (kcal/mol): -1245.087042566