Molecule SMILES: COc1nccc(n1)F
Rotational constants A, B, C (GHz): 3.86789, 1.2026, 0.9227
Dipole moment mu (Debye): 2.6006
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1171.3764
Zero-point vibrational energy (Hartree): 0.101822
Internal energy at 0 K (Hartree): -478.033631
Internal energy at 298.15 K (Hartree): -478.026266
Enthalpy at 298.15 K (Hartree): -478.025322
Free energy at 298.15 K (Hartree): -478.065801
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1472.9989388751
Atomization energy at 298.15 K (kcal/mol): -1480.820211051
Atomization enthalpy at 298.15 K (kcal/mol): -1488.524139044
Atomization free energy at 298.15 K (kcal/mol): -1376.573395899