Molecule SMILES: CC(C)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.38703, 1.25475, 1.13104
Dipole moment mu (Debye): 2.0521
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.3335
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.4117
Electronic spatial extent r2 (Bohr^2): 1094.7261
Zero-point vibrational energy (Hartree): 0.137297
Internal energy at 0 K (Hartree): -495.392111
Internal energy at 298.15 K (Hartree): -495.383329
Enthalpy at 298.15 K (Hartree): -495.382385
Free energy at 298.15 K (Hartree): -495.426141
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1568.5240064361
Atomization energy at 298.15 K (kcal/mol): -1578.1217565911
Atomization enthalpy at 298.15 K (kcal/mol): -1587.6053001081
Atomization free energy at 298.15 K (kcal/mol): -1456.185462729