Molecule SMILES: CCCC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.14115, 0.85534, 0.77373
Dipole moment mu (Debye): 2.5256
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1477.76
Zero-point vibrational energy (Hartree): 0.118081
Internal energy at 0 K (Hartree): -569.412293
Internal energy at 298.15 K (Hartree): -569.402601
Enthalpy at 298.15 K (Hartree): -569.401657
Free energy at 298.15 K (Hartree): -569.44899
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1541.0071092771
Atomization energy at 298.15 K (kcal/mol): -1549.145273498
Atomization enthalpy at 298.15 K (kcal/mol): -1558.0351935011
Atomization free energy at 298.15 K (kcal/mol): -1434.3299517681