Molecule SMILES: O=COC1COC(=O)O1
Rotational constants A, B, C (GHz): 3.92156, 0.99704, 0.87342
Dipole moment mu (Debye): 4.9507
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.304
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1245.3011
Zero-point vibrational energy (Hartree): 0.088792
Internal energy at 0 K (Hartree): -530.905135
Internal energy at 298.15 K (Hartree): -530.897429
Enthalpy at 298.15 K (Hartree): -530.896485
Free energy at 298.15 K (Hartree): -530.938898
Heat capacity at 298.15 K (cal/mol K): 26.195
Atomization energy at 0 K (kcal/mol): -1376.7923965401
Atomization energy at 298.15 K (kcal/mol): -1383.510507894
Atomization enthalpy at 298.15 K (kcal/mol): -1390.621439882
Atomization free energy at 298.15 K (kcal/mol): -1287.8128753581