Molecule SMILES: CCC(C)(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.30154, 1.20858, 1.16566
Dipole moment mu (Debye): 2.0641
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.3279
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.4051
Electronic spatial extent r2 (Bohr^2): 1198.7358
Zero-point vibrational energy (Hartree): 0.165097
Internal energy at 0 K (Hartree): -534.680735
Internal energy at 298.15 K (Hartree): -534.670538
Enthalpy at 298.15 K (Hartree): -534.669594
Free energy at 298.15 K (Hartree): -534.71565
Heat capacity at 298.15 K (cal/mol K): 37.741
Atomization energy at 0 K (kcal/mol): -1845.4474931901
Atomization energy at 298.15 K (kcal/mol): -1856.8236038511
Atomization enthalpy at 298.15 K (kcal/mol): -1868.0855078741
Atomization free energy at 298.15 K (kcal/mol): -1711.1662147711