Molecule SMILES: c1cc(nc(c1O)F)F
Rotational constants A, B, C (GHz): 3.19467, 1.35952, 0.95367
Dipole moment mu (Debye): 2.3566
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1072.3373
Zero-point vibrational energy (Hartree): 0.077257
Internal energy at 0 K (Hartree): -521.939914
Internal energy at 298.15 K (Hartree): -521.933096
Enthalpy at 298.15 K (Hartree): -521.932152
Free energy at 298.15 K (Hartree): -521.971237
Heat capacity at 298.15 K (cal/mol K): 26.183
Atomization energy at 0 K (kcal/mol): -1329.9017865151
Atomization energy at 298.15 K (kcal/mol): -1336.289200626
Atomization enthalpy at 298.15 K (kcal/mol): -1342.807136609
Atomization free energy at 298.15 K (kcal/mol): -1246.4550121861