Molecule SMILES: CC12OC1C1OC21C=O
Rotational constants A, B, C (GHz): 3.0437, 1.49979, 1.1471
Dipole moment mu (Debye): 4.3967
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1039.6621
Zero-point vibrational energy (Hartree): 0.108827
Internal energy at 0 K (Hartree): -457.67322
Internal energy at 298.15 K (Hartree): -457.665219
Enthalpy at 298.15 K (Hartree): -457.664275
Free energy at 298.15 K (Hartree): -457.705821
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1504.2727324171
Atomization energy at 298.15 K (kcal/mol): -1512.584089122
Atomization enthalpy at 298.15 K (kcal/mol): -1520.88101312
Atomization free energy at 298.15 K (kcal/mol): -1401.7051313491