Molecule SMILES: OC1CCC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.43064, 1.49738, 1.184
Dipole moment mu (Debye): 1.9979
Isotropic polarizability alpha (Bohr^3): 57.01
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1040.7543
Zero-point vibrational energy (Hartree): 0.120996
Internal energy at 0 K (Hartree): -569.386729
Internal energy at 298.15 K (Hartree): -569.378536
Enthalpy at 298.15 K (Hartree): -569.377592
Free energy at 298.15 K (Hartree): -569.419819
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1524.965469201
Atomization energy at 298.15 K (kcal/mol): -1534.0442694131
Atomization enthalpy at 298.15 K (kcal/mol): -1542.9341894161
Atomization free energy at 298.15 K (kcal/mol): -1416.0248867291