Molecule SMILES: COCC(F)(F)F
Rotational constants A, B, C (GHz): 5.08436, 1.56992, 1.5493
Dipole moment mu (Debye): 2.813
Isotropic polarizability alpha (Bohr^3): 40.58
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3493
Electronic spatial extent r2 (Bohr^2): 804.8743
Zero-point vibrational energy (Hartree): 0.085308
Internal energy at 0 K (Hartree): -492.008892
Internal energy at 298.15 K (Hartree): -492.001581
Enthalpy at 298.15 K (Hartree): -492.000636
Free energy at 298.15 K (Hartree): -492.041109
Heat capacity at 298.15 K (cal/mol K): 24.403
Atomization energy at 0 K (kcal/mol): -1095.9080729781
Atomization energy at 298.15 K (kcal/mol): -1101.9848701341
Atomization enthalpy at 298.15 K (kcal/mol): -1108.5034336261
Atomization free energy at 298.15 K (kcal/mol): -1018.0448737311