Molecule SMILES: c1cocc1C(F)(F)F
Rotational constants A, B, C (GHz): 3.53995, 1.17405, 1.04195
Dipole moment mu (Debye): 2.0127
Isotropic polarizability alpha (Bohr^3): 52.38
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1069.2305
Zero-point vibrational energy (Hartree): 0.074985
Internal energy at 0 K (Hartree): -567.019113
Internal energy at 298.15 K (Hartree): -567.011973
Enthalpy at 298.15 K (Hartree): -567.011028
Free energy at 298.15 K (Hartree): -567.052098
Heat capacity at 298.15 K (cal/mol K): 25.859
Atomization energy at 0 K (kcal/mol): -1294.968360485
Atomization energy at 298.15 K (kcal/mol): -1301.1537166981
Atomization enthalpy at 298.15 K (kcal/mol): -1307.671025172
Atomization free energy at 298.15 K (kcal/mol): -1212.703813112