Molecule SMILES: CCCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.55482, 0.85904, 0.84528
Dipole moment mu (Debye): 2.2105
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.3339
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.417
Electronic spatial extent r2 (Bohr^2): 1382.3428
Zero-point vibrational energy (Hartree): 0.137765
Internal energy at 0 K (Hartree): -495.391977
Internal energy at 298.15 K (Hartree): -495.383147
Enthalpy at 298.15 K (Hartree): -495.382203
Free energy at 298.15 K (Hartree): -495.426375
Heat capacity at 298.15 K (cal/mol K): 31.009
Atomization energy at 0 K (kcal/mol): -1568.4399202301
Atomization energy at 298.15 K (kcal/mol): -1578.0075499531
Atomization enthalpy at 298.15 K (kcal/mol): -1587.4910934701
Atomization free energy at 298.15 K (kcal/mol): -1456.3322998351