Molecule SMILES: CCC(O)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.42378, 0.8129, 0.76949
Dipole moment mu (Debye): 2.8438
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1503.1077
Zero-point vibrational energy (Hartree): 0.141918
Internal energy at 0 K (Hartree): -570.604877
Internal energy at 298.15 K (Hartree): -570.59491
Enthalpy at 298.15 K (Hartree): -570.593966
Free energy at 298.15 K (Hartree): -570.64064
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1661.5126826191
Atomization energy at 298.15 K (kcal/mol): -1671.255387353
Atomization enthalpy at 298.15 K (kcal/mol): -1681.331299366
Atomization free energy at 298.15 K (kcal/mol): -1540.8784699321