Molecule SMILES: COc1cc(cnc1)F
Rotational constants A, B, C (GHz): 3.74032, 1.12113, 0.86734
Dipole moment mu (Debye): 2.4803
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1243.7809
Zero-point vibrational energy (Hartree): 0.113049
Internal energy at 0 K (Hartree): -461.956144
Internal energy at 298.15 K (Hartree): -461.948603
Enthalpy at 298.15 K (Hartree): -461.947659
Free energy at 298.15 K (Hartree): -461.988452
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1572.9793203361
Atomization energy at 298.15 K (kcal/mol): -1581.579331181
Atomization enthalpy at 298.15 K (kcal/mol): -1589.876255179
Atomization free energy at 298.15 K (kcal/mol): -1470.262999635