Molecule SMILES: COc1ccc(cn1)F
Rotational constants A, B, C (GHz): 4.94417, 1.01919, 0.84951
Dipole moment mu (Debye): 0.9347
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1263.1762
Zero-point vibrational energy (Hartree): 0.113091
Internal energy at 0 K (Hartree): -461.967614
Internal energy at 298.15 K (Hartree): -461.960031
Enthalpy at 298.15 K (Hartree): -461.959087
Free energy at 298.15 K (Hartree): -461.999946
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1580.1768485661
Atomization energy at 298.15 K (kcal/mol): -1588.750504033
Atomization enthalpy at 298.15 K (kcal/mol): -1597.047428031
Atomization free energy at 298.15 K (kcal/mol): -1477.4755880811