Molecule SMILES: c1c(nc(c(n1)F)F)F
Rotational constants A, B, C (GHz): 3.19394, 1.38505, 0.9661
Dipole moment mu (Debye): 1.1146
Isotropic polarizability alpha (Bohr^3): 52.83
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1020.5789
Zero-point vibrational energy (Hartree): 0.052933
Internal energy at 0 K (Hartree): -562.005307
Internal energy at 298.15 K (Hartree): -561.998945
Enthalpy at 298.15 K (Hartree): -561.998001
Free energy at 298.15 K (Hartree): -562.036507
Heat capacity at 298.15 K (cal/mol K): 23.521
Atomization energy at 0 K (kcal/mol): -1125.7724813061
Atomization energy at 298.15 K (kcal/mol): -1130.6683065241
Atomization enthalpy at 298.15 K (kcal/mol): -1136.0002504971
Atomization free energy at 298.15 K (kcal/mol): -1055.3986019741