Molecule SMILES: CCC1(CC1)C(F)(F)F
Rotational constants A, B, C (GHz): 1.99451, 1.59653, 1.2032
Dipole moment mu (Debye): 2.0672
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3821
Electronic spatial extent r2 (Bohr^2): 1101.0474
Zero-point vibrational energy (Hartree): 0.143236
Internal energy at 0 K (Hartree): -533.459492
Internal energy at 298.15 K (Hartree): -533.450436
Enthalpy at 298.15 K (Hartree): -533.449492
Free energy at 298.15 K (Hartree): -533.493718
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1706.958139417
Atomization energy at 298.15 K (kcal/mol): -1717.2731323591
Atomization enthalpy at 298.15 K (kcal/mol): -1727.3490443721
Atomization free energy at 298.15 K (kcal/mol): -1585.615469069