Molecule SMILES: CC1(CCO1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.4172, 1.50931, 1.34592
Dipole moment mu (Debye): 2.5651
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1002.311
Zero-point vibrational energy (Hartree): 0.119634
Internal energy at 0 K (Hartree): -569.385011
Internal energy at 298.15 K (Hartree): -569.376456
Enthalpy at 298.15 K (Hartree): -569.375511
Free energy at 298.15 K (Hartree): -569.41854
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1523.8874087391
Atomization energy at 298.15 K (kcal/mol): -1532.739050693
Atomization enthalpy at 298.15 K (kcal/mol): -1541.628343187
Atomization free energy at 298.15 K (kcal/mol): -1415.2223027181