Molecule SMILES: c1c(cn[nH]1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.56479, 1.17295, 1.04299
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 52.36
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1066.376
Zero-point vibrational energy (Hartree): 0.076306
Internal energy at 0 K (Hartree): -563.194643
Internal energy at 298.15 K (Hartree): -563.187438
Enthalpy at 298.15 K (Hartree): -563.186494
Free energy at 298.15 K (Hartree): -563.230007
Heat capacity at 298.15 K (cal/mol K): 25.735
Atomization energy at 0 K (kcal/mol): -1244.2399054161
Atomization energy at 298.15 K (kcal/mol): -1250.3838460351
Atomization enthalpy at 298.15 K (kcal/mol): -1256.9017820181
Atomization free energy at 298.15 K (kcal/mol): -1163.108011788