Molecule SMILES: O=COC1C2COC12
Rotational constants A, B, C (GHz): 4.62486, 1.54246, 1.41641
Dipole moment mu (Debye): 4.6384
Isotropic polarizability alpha (Bohr^3): 57.89
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 876.5523
Zero-point vibrational energy (Hartree): 0.106648
Internal energy at 0 K (Hartree): -419.638893
Internal energy at 298.15 K (Hartree): -419.632035
Enthalpy at 298.15 K (Hartree): -419.631091
Free energy at 298.15 K (Hartree): -419.670453
Heat capacity at 298.15 K (cal/mol K): 24.737
Atomization energy at 0 K (kcal/mol): -1386.5802819221
Atomization energy at 298.15 K (kcal/mol): -1394.719701161
Atomization enthalpy at 298.15 K (kcal/mol): -1402.424256663
Atomization free energy at 298.15 K (kcal/mol): -1292.48656239