Molecule SMILES: c1c(oc(nc1=O)F)N
Rotational constants A, B, C (GHz): 2.05697, 1.88627, 0.98455
Dipole moment mu (Debye): 6.9174
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1063.3717
Zero-point vibrational energy (Hartree): 0.077645
Internal energy at 0 K (Hartree): -513.964099
Internal energy at 298.15 K (Hartree): -513.956829
Enthalpy at 298.15 K (Hartree): -513.955885
Free energy at 298.15 K (Hartree): -513.996023
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1293.0337502381
Atomization energy at 298.15 K (kcal/mol): -1299.136902772
Atomization enthalpy at 298.15 K (kcal/mol): -1305.654838755
Atomization free energy at 298.15 K (kcal/mol): -1209.568778148