Molecule SMILES: OC1COC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.53874, 1.51028, 1.20418
Dipole moment mu (Debye): 2.7029
Isotropic polarizability alpha (Bohr^3): 50.21
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 997.7578
Zero-point vibrational energy (Hartree): 0.096446
Internal energy at 0 K (Hartree): -605.300678
Internal energy at 298.15 K (Hartree): -605.292387
Enthalpy at 298.15 K (Hartree): -605.291443
Free energy at 298.15 K (Hartree): -605.334252
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1334.634459393
Atomization energy at 298.15 K (kcal/mol): -1341.874030726
Atomization enthalpy at 298.15 K (kcal/mol): -1349.577958719
Atomization free energy at 298.15 K (kcal/mol): -1239.1125293771