Molecule SMILES: CC1(CC1O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.6059, 1.24506, 1.15767
Dipole moment mu (Debye): 2.6781
Isotropic polarizability alpha (Bohr^3): 57.67
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1097.4151
Zero-point vibrational energy (Hartree): 0.118858
Internal energy at 0 K (Hartree): -569.384067
Internal energy at 298.15 K (Hartree): -569.375024
Enthalpy at 298.15 K (Hartree): -569.37408
Free energy at 298.15 K (Hartree): -569.417963
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1523.295040243
Atomization energy at 298.15 K (kcal/mol): -1531.8404578051
Atomization enthalpy at 298.15 K (kcal/mol): -1540.7303778081
Atomization free energy at 298.15 K (kcal/mol): -1414.8602300251