Molecule SMILES: CC#CC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.81363, 0.96984, 0.84418
Dipole moment mu (Debye): 2.7364
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1354.1271
Zero-point vibrational energy (Hartree): 0.094609
Internal energy at 0 K (Hartree): -568.16511
Internal energy at 298.15 K (Hartree): -568.155341
Enthalpy at 298.15 K (Hartree): -568.154397
Free energy at 298.15 K (Hartree): -568.20281
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1386.2401720441
Atomization energy at 298.15 K (kcal/mol): -1392.5529125841
Atomization enthalpy at 298.15 K (kcal/mol): -1400.2568405771
Atomization free energy at 298.15 K (kcal/mol): -1293.5633678341