Molecule SMILES: C(CO)C#CC(F)(F)F
Rotational constants A, B, C (GHz): 4.49757, 0.54031, 0.53048
Dipole moment mu (Debye): 3.0914
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1961.503
Zero-point vibrational energy (Hartree): 0.095373
Internal energy at 0 K (Hartree): -568.152171
Internal energy at 298.15 K (Hartree): -568.142633
Enthalpy at 298.15 K (Hartree): -568.141689
Free energy at 298.15 K (Hartree): -568.188901
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1378.120833093
Atomization energy at 298.15 K (kcal/mol): -1384.5785282121
Atomization enthalpy at 298.15 K (kcal/mol): -1392.2824562051
Atomization free energy at 298.15 K (kcal/mol): -1284.8353451531