Molecule SMILES: COc1cnc(nn1)F
Rotational constants A, B, C (GHz): 5.21631, 1.07096, 0.89353
Dipole moment mu (Debye): 3.4781
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1185.7431
Zero-point vibrational energy (Hartree): 0.088958
Internal energy at 0 K (Hartree): -494.036787
Internal energy at 298.15 K (Hartree): -494.029447
Enthalpy at 298.15 K (Hartree): -494.028503
Free energy at 298.15 K (Hartree): -494.069058
Heat capacity at 298.15 K (cal/mol K): 26.386
Atomization energy at 0 K (kcal/mol): -1326.3751859351
Atomization energy at 298.15 K (kcal/mol): -1333.3229655831
Atomization enthalpy at 298.15 K (kcal/mol): -1340.4338975711
Atomization free energy at 298.15 K (kcal/mol): -1236.390395335