Molecule SMILES: CC(C)CCC(F)(F)F
Rotational constants A, B, C (GHz): 3.18321, 0.72007, 0.67399
Dipole moment mu (Debye): 2.2538
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.3258
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.4015
Electronic spatial extent r2 (Bohr^2): 1702.015
Zero-point vibrational energy (Hartree): 0.165726
Internal energy at 0 K (Hartree): -534.68044
Internal energy at 298.15 K (Hartree): -534.670309
Enthalpy at 298.15 K (Hartree): -534.669365
Free energy at 298.15 K (Hartree): -534.716605
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -1845.2623780351
Atomization energy at 298.15 K (kcal/mol): -1856.6799042901
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9418083131
Atomization free energy at 298.15 K (kcal/mol): -1711.765485866