Molecule SMILES: COCC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.93326, 0.8978, 0.80528
Dipole moment mu (Debye): 1.9419
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3474
Electronic spatial extent r2 (Bohr^2): 1440.122
Zero-point vibrational energy (Hartree): 0.141878
Internal energy at 0 K (Hartree): -570.594118
Internal energy at 298.15 K (Hartree): -570.584099
Enthalpy at 298.15 K (Hartree): -570.583155
Free energy at 298.15 K (Hartree): -570.629943
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1654.7613132881
Atomization energy at 298.15 K (kcal/mol): -1664.471387554
Atomization enthalpy at 298.15 K (kcal/mol): -1674.5472995671
Atomization free energy at 298.15 K (kcal/mol): -1534.1660061591