Molecule SMILES: CC#CC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.96811, 0.96511, 0.84004
Dipole moment mu (Debye): 4.2058
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1333.0999
Zero-point vibrational energy (Hartree): 0.071049
Internal energy at 0 K (Hartree): -566.97454
Internal energy at 298.15 K (Hartree): -566.965225
Enthalpy at 298.15 K (Hartree): -566.964281
Free energy at 298.15 K (Hartree): -567.012139
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1266.9984018281
Atomization energy at 298.15 K (kcal/mol): -1271.8189259661
Atomization enthalpy at 298.15 K (kcal/mol): -1278.3368619491
Atomization free energy at 298.15 K (kcal/mol): -1187.6291809811