Molecule SMILES: O=C1OCOC2CC1C2
Rotational constants A, B, C (GHz): 2.69761, 1.80432, 1.33167
Dipole moment mu (Debye): 3.824
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 961.9539
Zero-point vibrational energy (Hartree): 0.138385
Internal energy at 0 K (Hartree): -458.976138
Internal energy at 298.15 K (Hartree): -458.969138
Enthalpy at 298.15 K (Hartree): -458.968194
Free energy at 298.15 K (Hartree): -459.007622
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1694.0138837651
Atomization energy at 298.15 K (kcal/mol): -1704.7304824671
Atomization enthalpy at 298.15 K (kcal/mol): -1714.213398475
Atomization free energy at 298.15 K (kcal/mol): -1577.374393372