Molecule SMILES: Cc1ncc(cn1)F
Rotational constants A, B, C (GHz): 5.87684, 1.52075, 1.21719
Dipole moment mu (Debye): 0.3389
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 912.2326
Zero-point vibrational energy (Hartree): 0.095849
Internal energy at 0 K (Hartree): -402.802895
Internal energy at 298.15 K (Hartree): -402.796121
Enthalpy at 298.15 K (Hartree): -402.795177
Free energy at 298.15 K (Hartree): -402.835041
Heat capacity at 298.15 K (cal/mol K): 24.233
Atomization energy at 0 K (kcal/mol): -1368.733925962
Atomization energy at 298.15 K (kcal/mol): -1376.0375032131
Atomization enthalpy at 298.15 K (kcal/mol): -1383.14906271
Atomization free energy at 298.15 K (kcal/mol): -1281.676464847