Molecule SMILES: CC1CCC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.3616, 1.48168, 1.16284
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.3066
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3797
Electronic spatial extent r2 (Bohr^2): 1093.0743
Zero-point vibrational energy (Hartree): 0.144212
Internal energy at 0 K (Hartree): -533.460681
Internal energy at 298.15 K (Hartree): -533.452068
Enthalpy at 298.15 K (Hartree): -533.451124
Free energy at 298.15 K (Hartree): -533.494102
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1707.7042476181
Atomization energy at 298.15 K (kcal/mol): -1718.2972270471
Atomization enthalpy at 298.15 K (kcal/mol): -1728.3731390601
Atomization free energy at 298.15 K (kcal/mol): -1585.8564325251