Molecule SMILES: c1c(cc(nc1N)O)F
Rotational constants A, B, C (GHz): 2.00129, 1.75302, 0.93505
Dipole moment mu (Debye): 2.6688
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1135.0155
Zero-point vibrational energy (Hartree): 0.102216
Internal energy at 0 K (Hartree): -478.051539
Internal energy at 298.15 K (Hartree): -478.044193
Enthalpy at 298.15 K (Hartree): -478.043249
Free energy at 298.15 K (Hartree): -478.083129
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1484.236370047
Atomization energy at 298.15 K (kcal/mol): -1492.0695648941
Atomization enthalpy at 298.15 K (kcal/mol): -1499.773492887
Atomization free energy at 298.15 K (kcal/mol): -1387.446871851