Molecule SMILES: CCC(CC)C(F)(F)F
Rotational constants A, B, C (GHz): 1.86343, 1.39315, 0.99013
Dipole moment mu (Debye): 1.976
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.328
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.4128
Electronic spatial extent r2 (Bohr^2): 1285.871
Zero-point vibrational energy (Hartree): 0.165975
Internal energy at 0 K (Hartree): -534.6781
Internal energy at 298.15 K (Hartree): -534.667936
Enthalpy at 298.15 K (Hartree): -534.666991
Free energy at 298.15 K (Hartree): -534.714087
Heat capacity at 298.15 K (cal/mol K): 36.561
Atomization energy at 0 K (kcal/mol): -1843.7940069751
Atomization energy at 298.15 K (kcal/mol): -1855.1908254331
Atomization enthalpy at 298.15 K (kcal/mol): -1866.4521019471
Atomization free energy at 298.15 K (kcal/mol): -1710.185418204