Molecule SMILES: c1nc(no1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.64261, 1.2436, 1.10702
Dipole moment mu (Debye): 2.5524
Isotropic polarizability alpha (Bohr^3): 44.97
HOMO energy (Hartree): -0.3267
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 995.6387
Zero-point vibrational energy (Hartree): 0.051413
Internal energy at 0 K (Hartree): -599.098301
Internal energy at 298.15 K (Hartree): -599.091489
Enthalpy at 298.15 K (Hartree): -599.090545
Free energy at 298.15 K (Hartree): -599.130964
Heat capacity at 298.15 K (cal/mol K): 23.649
Atomization energy at 0 K (kcal/mol): -1047.451200489
Atomization energy at 298.15 K (kcal/mol): -1052.0640191481
Atomization enthalpy at 298.15 K (kcal/mol): -1057.3959631211
Atomization free energy at 298.15 K (kcal/mol): -977.739343152