Molecule SMILES: C1CC=C(C1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.17767, 1.11678, 0.98679
Dipole moment mu (Debye): 2.5771
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1197.327
Zero-point vibrational energy (Hartree): 0.121771
Internal energy at 0 K (Hartree): -532.279993
Internal energy at 298.15 K (Hartree): -532.271929
Enthalpy at 298.15 K (Hartree): -532.270984
Free energy at 298.15 K (Hartree): -532.313612
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1594.66352134
Atomization energy at 298.15 K (kcal/mol): -1603.8238977221
Atomization enthalpy at 298.15 K (kcal/mol): -1612.713190216
Atomization free energy at 298.15 K (kcal/mol): -1486.3109148011