Molecule SMILES: CC1CC(O1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.60417, 1.02716, 0.96984
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 57.78
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1226.7902
Zero-point vibrational energy (Hartree): 0.119934
Internal energy at 0 K (Hartree): -569.385403
Internal energy at 298.15 K (Hartree): -569.376864
Enthalpy at 298.15 K (Hartree): -569.37592
Free energy at 298.15 K (Hartree): -569.419477
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1524.1333922671
Atomization energy at 298.15 K (kcal/mol): -1532.995074365
Atomization enthalpy at 298.15 K (kcal/mol): -1541.884994368
Atomization free energy at 298.15 K (kcal/mol): -1415.8102786511