Molecule SMILES: c1[nH]nc(n1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.60693, 1.25032, 1.10864
Dipole moment mu (Debye): 4.904
Isotropic polarizability alpha (Bohr^3): 48.5
HOMO energy (Hartree): -0.2936
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1009.9353
Zero-point vibrational energy (Hartree): 0.064692
Internal energy at 0 K (Hartree): -579.251133
Internal energy at 298.15 K (Hartree): -579.244179
Enthalpy at 298.15 K (Hartree): -579.243235
Free energy at 298.15 K (Hartree): -579.284213
Heat capacity at 298.15 K (cal/mol K): 24.538
Atomization energy at 0 K (kcal/mol): -1131.083717482
Atomization energy at 298.15 K (kcal/mol): -1136.4959826071
Atomization enthalpy at 298.15 K (kcal/mol): -1142.4209225851
Atomization free energy at 298.15 K (kcal/mol): -1054.8959672651