Molecule SMILES: c1c[nH]nc1C(F)(F)F
Rotational constants A, B, C (GHz): 3.55058, 1.21512, 1.07523
Dipole moment mu (Debye): 4.4851
Isotropic polarizability alpha (Bohr^3): 52.58
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1047.6512
Zero-point vibrational energy (Hartree): 0.076234
Internal energy at 0 K (Hartree): -563.193318
Internal energy at 298.15 K (Hartree): -563.186181
Enthalpy at 298.15 K (Hartree): -563.185237
Free energy at 298.15 K (Hartree): -563.226666
Heat capacity at 298.15 K (cal/mol K): 25.779
Atomization energy at 0 K (kcal/mol): -1243.408455991
Atomization energy at 298.15 K (kcal/mol): -1249.5950672221
Atomization enthalpy at 298.15 K (kcal/mol): -1256.1130032051
Atomization free energy at 298.15 K (kcal/mol): -1161.0115042191