Molecule SMILES: c1c(nc(c(=O)o1)O)F
Rotational constants A, B, C (GHz): 3.14701, 1.45247, 0.99379
Dipole moment mu (Debye): 2.2883
Isotropic polarizability alpha (Bohr^3): 58.17
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1031.4521
Zero-point vibrational energy (Hartree): 0.065334
Internal energy at 0 K (Hartree): -533.829964
Internal energy at 298.15 K (Hartree): -533.823157
Enthalpy at 298.15 K (Hartree): -533.822213
Free energy at 298.15 K (Hartree): -533.861494
Heat capacity at 298.15 K (cal/mol K): 25.518
Atomization energy at 0 K (kcal/mol): -1221.1337690181
Atomization energy at 298.15 K (kcal/mol): -1226.638905475
Atomization enthalpy at 298.15 K (kcal/mol): -1232.563845453
Atomization free energy at 298.15 K (kcal/mol): -1144.159122515