Molecule SMILES: CC1OC11C2OC2C1=O
Rotational constants A, B, C (GHz): 2.73319, 1.53657, 1.15043
Dipole moment mu (Debye): 2.6921
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1056.1581
Zero-point vibrational energy (Hartree): 0.109942
Internal energy at 0 K (Hartree): -457.704908
Internal energy at 298.15 K (Hartree): -457.69694
Enthalpy at 298.15 K (Hartree): -457.695996
Free energy at 298.15 K (Hartree): -457.737603
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1524.1572376091
Atomization energy at 298.15 K (kcal/mol): -1532.4893021111
Atomization enthalpy at 298.15 K (kcal/mol): -1540.786226109
Atomization free energy at 298.15 K (kcal/mol): -1421.648622387