Molecule SMILES: COc1ccc(nc1)F
Rotational constants A, B, C (GHz): 4.98954, 1.00399, 0.84028
Dipole moment mu (Debye): 3.0631
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1275.0719
Zero-point vibrational energy (Hartree): 0.11317
Internal energy at 0 K (Hartree): -461.964106
Internal energy at 298.15 K (Hartree): -461.956592
Enthalpy at 298.15 K (Hartree): -461.955648
Free energy at 298.15 K (Hartree): -461.99644
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1577.9755469941
Atomization energy at 298.15 K (kcal/mol): -1586.5925005821
Atomization enthalpy at 298.15 K (kcal/mol): -1594.8894245801
Atomization free energy at 298.15 K (kcal/mol): -1475.2755415271