Molecule SMILES: c1c(nc(oc1=O)O)F
Rotational constants A, B, C (GHz): 2.08638, 1.86495, 0.98473
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 56.96
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1041.2752
Zero-point vibrational energy (Hartree): 0.065709
Internal energy at 0 K (Hartree): -533.864147
Internal energy at 298.15 K (Hartree): -533.857368
Enthalpy at 298.15 K (Hartree): -533.856423
Free energy at 298.15 K (Hartree): -533.895695
Heat capacity at 298.15 K (cal/mol K): 25.219
Atomization energy at 0 K (kcal/mol): -1242.5839091651
Atomization energy at 298.15 K (kcal/mol): -1248.106615874
Atomization enthalpy at 298.15 K (kcal/mol): -1254.030928343
Atomization free energy at 298.15 K (kcal/mol): -1165.6205578241