Molecule SMILES: c1cc(nc(c1F)F)O
Rotational constants A, B, C (GHz): 3.12174, 1.38283, 0.95832
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1072.7202
Zero-point vibrational energy (Hartree): 0.077398
Internal energy at 0 K (Hartree): -521.939938
Internal energy at 298.15 K (Hartree): -521.933149
Enthalpy at 298.15 K (Hartree): -521.932205
Free energy at 298.15 K (Hartree): -521.971273
Heat capacity at 298.15 K (cal/mol K): 26.037
Atomization energy at 0 K (kcal/mol): -1329.9168467311
Atomization energy at 298.15 K (kcal/mol): -1336.322458603
Atomization enthalpy at 298.15 K (kcal/mol): -1342.840394586
Atomization free energy at 298.15 K (kcal/mol): -1246.4776025101