Molecule SMILES: c1c(cnc(c1O)F)O
Rotational constants A, B, C (GHz): 3.24522, 1.34829, 0.95254
Dipole moment mu (Debye): 2.868
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1101.4061
Zero-point vibrational energy (Hartree): 0.089514
Internal energy at 0 K (Hartree): -497.908938
Internal energy at 298.15 K (Hartree): -497.901716
Enthalpy at 298.15 K (Hartree): -497.900771
Free energy at 298.15 K (Hartree): -497.940454
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1407.023897633
Atomization energy at 298.15 K (kcal/mol): -1414.0463508521
Atomization enthalpy at 298.15 K (kcal/mol): -1421.156655331
Atomization free energy at 298.15 K (kcal/mol): -1316.925527904