Molecule SMILES: COc1cccc(n1)F
Rotational constants A, B, C (GHz): 2.79112, 1.40708, 0.94101
Dipole moment mu (Debye): 1.4473
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1164.3145
Zero-point vibrational energy (Hartree): 0.113325
Internal energy at 0 K (Hartree): -461.979567
Internal energy at 298.15 K (Hartree): -461.972047
Enthalpy at 298.15 K (Hartree): -461.971103
Free energy at 298.15 K (Hartree): -462.011827
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1587.6774636431
Atomization energy at 298.15 K (kcal/mol): -1596.2906521771
Atomization enthalpy at 298.15 K (kcal/mol): -1604.587576175
Atomization free energy at 298.15 K (kcal/mol): -1484.93102251