Molecule SMILES: OC(CC(F)(F)F)C#C
Rotational constants A, B, C (GHz): 3.25849, 0.92159, 0.8414
Dipole moment mu (Debye): 2.8021
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1310.6542
Zero-point vibrational energy (Hartree): 0.094678
Internal energy at 0 K (Hartree): -568.155618
Internal energy at 298.15 K (Hartree): -568.14641
Enthalpy at 298.15 K (Hartree): -568.145466
Free energy at 298.15 K (Hartree): -568.190581
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1380.2838566161
Atomization energy at 298.15 K (kcal/mol): -1386.948629705
Atomization enthalpy at 298.15 K (kcal/mol): -1394.6525576981
Atomization free energy at 298.15 K (kcal/mol): -1285.889560273