Molecule SMILES: CCCCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.38235, 0.53873, 0.53258
Dipole moment mu (Debye): 2.2242
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.3247
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.4074
Electronic spatial extent r2 (Bohr^2): 2085.1008
Zero-point vibrational energy (Hartree): 0.166124
Internal energy at 0 K (Hartree): -534.680514
Internal energy at 298.15 K (Hartree): -534.670311
Enthalpy at 298.15 K (Hartree): -534.669367
Free energy at 298.15 K (Hartree): -534.717223
Heat capacity at 298.15 K (cal/mol K): 35.884
Atomization energy at 0 K (kcal/mol): -1845.3088137011
Atomization energy at 298.15 K (kcal/mol): -1856.6811593081
Atomization enthalpy at 298.15 K (kcal/mol): -1867.9430633311
Atomization free energy at 298.15 K (kcal/mol): -1712.1532864281