Molecule SMILES: OC1(C=O)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.99856, 1.49363, 1.12582
Dipole moment mu (Debye): 1.0341
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1007.6906
Zero-point vibrational energy (Hartree): 0.086033
Internal energy at 0 K (Hartree): -493.627719
Internal energy at 298.15 K (Hartree): -493.62012
Enthalpy at 298.15 K (Hartree): -493.619175
Free energy at 298.15 K (Hartree): -493.659932
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1339.3872125591
Atomization energy at 298.15 K (kcal/mol): -1346.173094885
Atomization enthalpy at 298.15 K (kcal/mol): -1353.283399364
Atomization free energy at 298.15 K (kcal/mol): -1249.6910760991