Molecule SMILES: O=CC1OC11C2CC1O2
Rotational constants A, B, C (GHz): 3.98006, 1.12468, 1.01248
Dipole moment mu (Debye): 1.9948
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1148.6308
Zero-point vibrational energy (Hartree): 0.110316
Internal energy at 0 K (Hartree): -457.660831
Internal energy at 298.15 K (Hartree): -457.653396
Enthalpy at 298.15 K (Hartree): -457.652452
Free energy at 298.15 K (Hartree): -457.693196
Heat capacity at 298.15 K (cal/mol K): 27.907
Atomization energy at 0 K (kcal/mol): -1496.4985234161
Atomization energy at 298.15 K (kcal/mol): -1505.165050215
Atomization enthalpy at 298.15 K (kcal/mol): -1513.461974213
Atomization free energy at 298.15 K (kcal/mol): -1393.782830224