Molecule SMILES: Cc1cc(nc(n1)F)O
Rotational constants A, B, C (GHz): 1.99569, 1.83081, 0.9605
Dipole moment mu (Debye): 2.519
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1129.5625
Zero-point vibrational energy (Hartree): 0.101391
Internal energy at 0 K (Hartree): -478.058412
Internal energy at 298.15 K (Hartree): -478.050869
Enthalpy at 298.15 K (Hartree): -478.049925
Free energy at 298.15 K (Hartree): -478.090955
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1488.549239404
Atomization energy at 298.15 K (kcal/mol): -1496.258814978
Atomization enthalpy at 298.15 K (kcal/mol): -1503.962742971
Atomization free energy at 298.15 K (kcal/mol): -1392.3577572851