Molecule SMILES: COc1c(cccn1)F
Rotational constants A, B, C (GHz): 2.5398, 1.64223, 1.00364
Dipole moment mu (Debye): 1.1555
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1111.1039
Zero-point vibrational energy (Hartree): 0.113247
Internal energy at 0 K (Hartree): -461.965711
Internal energy at 298.15 K (Hartree): -461.958116
Enthalpy at 298.15 K (Hartree): -461.957172
Free energy at 298.15 K (Hartree): -461.998026
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1578.9826989391
Atomization energy at 298.15 K (kcal/mol): -1587.5488242981
Atomization enthalpy at 298.15 K (kcal/mol): -1595.845748296
Atomization free energy at 298.15 K (kcal/mol): -1476.2707708011