Molecule SMILES: CC1(O)CC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.66355, 1.52433, 1.25733
Dipole moment mu (Debye): 3.1471
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1037.425
Zero-point vibrational energy (Hartree): 0.134084
Internal energy at 0 K (Hartree): -458.970487
Internal energy at 298.15 K (Hartree): -458.962158
Enthalpy at 298.15 K (Hartree): -458.961214
Free energy at 298.15 K (Hartree): -459.003168
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1690.4678304061
Atomization energy at 298.15 K (kcal/mol): -1700.3504696471
Atomization enthalpy at 298.15 K (kcal/mol): -1709.833385655
Atomization free energy at 298.15 K (kcal/mol): -1574.579468286