Molecule SMILES: OC12COC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 2.86009, 1.60106, 1.34107
Dipole moment mu (Debye): 2.8373
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 975.5803
Zero-point vibrational energy (Hartree): 0.136688
Internal energy at 0 K (Hartree): -458.981611
Internal energy at 298.15 K (Hartree): -458.974233
Enthalpy at 298.15 K (Hartree): -458.973289
Free energy at 298.15 K (Hartree): -459.013134
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1697.4482405221
Atomization energy at 298.15 K (kcal/mol): -1707.927640822
Atomization enthalpy at 298.15 K (kcal/mol): -1717.41055683
Atomization free energy at 298.15 K (kcal/mol): -1580.83322298