Molecule SMILES: c1cnc([nH]1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.5442, 1.24387, 1.09662
Dipole moment mu (Debye): 4.0217
Isotropic polarizability alpha (Bohr^3): 53.07
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1034.8816
Zero-point vibrational energy (Hartree): 0.076113
Internal energy at 0 K (Hartree): -563.208978
Internal energy at 298.15 K (Hartree): -563.201814
Enthalpy at 298.15 K (Hartree): -563.20087
Free energy at 298.15 K (Hartree): -563.242768
Heat capacity at 298.15 K (cal/mol K): 25.807
Atomization energy at 0 K (kcal/mol): -1253.235246931
Atomization energy at 298.15 K (kcal/mol): -1259.4049154191
Atomization enthalpy at 298.15 K (kcal/mol): -1265.922851402
Atomization free energy at 298.15 K (kcal/mol): -1171.115654137