Molecule SMILES: CC1(CCC1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.31472, 1.49384, 1.31955
Dipole moment mu (Debye): 2.0555
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.3091
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3955
Electronic spatial extent r2 (Bohr^2): 1047.5317
Zero-point vibrational energy (Hartree): 0.143466
Internal energy at 0 K (Hartree): -533.462717
Internal energy at 298.15 K (Hartree): -533.453927
Enthalpy at 298.15 K (Hartree): -533.452983
Free energy at 298.15 K (Hartree): -533.496321
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1708.9818559421
Atomization energy at 298.15 K (kcal/mol): -1719.4637662781
Atomization enthalpy at 298.15 K (kcal/mol): -1729.5396782911
Atomization free energy at 298.15 K (kcal/mol): -1587.2488749961