Molecule SMILES: c1c(c(nc(n1)N)F)O
Rotational constants A, B, C (GHz): 3.22557, 1.42497, 0.98885
Dipole moment mu (Debye): 0.9112
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1077.7676
Zero-point vibrational energy (Hartree): 0.090337
Internal energy at 0 K (Hartree): -494.096715
Internal energy at 298.15 K (Hartree): -494.08933
Enthalpy at 298.15 K (Hartree): -494.088385
Free energy at 298.15 K (Hartree): -494.128357
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1363.9805452871
Atomization energy at 298.15 K (kcal/mol): -1370.90008703
Atomization enthalpy at 298.15 K (kcal/mol): -1378.010391509
Atomization free energy at 298.15 K (kcal/mol): -1273.601051526