Molecule SMILES: OCC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 1.83629, 1.61742, 1.03818
Dipole moment mu (Debye): 0.9396
Isotropic polarizability alpha (Bohr^3): 56.3
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1114.9339
Zero-point vibrational energy (Hartree): 0.095206
Internal energy at 0 K (Hartree): -568.154734
Internal energy at 298.15 K (Hartree): -568.145692
Enthalpy at 298.15 K (Hartree): -568.144748
Free energy at 298.15 K (Hartree): -568.189051
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1379.72913866
Atomization energy at 298.15 K (kcal/mol): -1386.4980782431
Atomization enthalpy at 298.15 K (kcal/mol): -1394.2020062361
Atomization free energy at 298.15 K (kcal/mol): -1284.929471503