Molecule SMILES: CC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.94785, 1.73659, 1.38671
Dipole moment mu (Debye): 1.8383
Isotropic polarizability alpha (Bohr^3): 52.2
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 884.9126
Zero-point vibrational energy (Hartree): 0.089897
Internal energy at 0 K (Hartree): -492.945028
Internal energy at 298.15 K (Hartree): -492.936895
Enthalpy at 298.15 K (Hartree): -492.935951
Free energy at 298.15 K (Hartree): -492.977842
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1288.660640017
Atomization energy at 298.15 K (kcal/mol): -1295.1114325371
Atomization enthalpy at 298.15 K (kcal/mol): -1302.2229920341
Atomization free energy at 298.15 K (kcal/mol): -1202.3009689101