Molecule SMILES: c1c(cc(nc1F)F)O
Rotational constants A, B, C (GHz): 1.90285, 1.80417, 0.9261
Dipole moment mu (Debye): 3.9218
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1097.1184
Zero-point vibrational energy (Hartree): 0.077288
Internal energy at 0 K (Hartree): -521.945952
Internal energy at 298.15 K (Hartree): -521.939166
Enthalpy at 298.15 K (Hartree): -521.938221
Free energy at 298.15 K (Hartree): -521.977313
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1333.6906858571
Atomization energy at 298.15 K (kcal/mol): -1340.098180256
Atomization enthalpy at 298.15 K (kcal/mol): -1346.61548873
Atomization free energy at 298.15 K (kcal/mol): -1250.26775687