Molecule SMILES: c1c(n[nH]n1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.6208, 1.21057, 1.07815
Dipole moment mu (Debye): 2.1442
Isotropic polarizability alpha (Bohr^3): 48.66
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1026.8164
Zero-point vibrational energy (Hartree): 0.064746
Internal energy at 0 K (Hartree): -579.232329
Internal energy at 298.15 K (Hartree): -579.225356
Enthalpy at 298.15 K (Hartree): -579.224412
Free energy at 298.15 K (Hartree): -579.265665
Heat capacity at 298.15 K (cal/mol K): 24.483
Atomization energy at 0 K (kcal/mol): -1119.2840382461
Atomization energy at 298.15 K (kcal/mol): -1124.6843807001
Atomization enthalpy at 298.15 K (kcal/mol): -1130.6093206781
Atomization free energy at 298.15 K (kcal/mol): -1043.2569303331