Molecule SMILES: OC1C2OC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.95475, 1.51033, 1.22756
Dipole moment mu (Debye): 3.2513
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1409
Electronic spatial extent r2 (Bohr^2): 975.3186
Zero-point vibrational energy (Hartree): 0.088485
Internal energy at 0 K (Hartree): -493.673899
Internal energy at 298.15 K (Hartree): -493.66677
Enthalpy at 298.15 K (Hartree): -493.665826
Free energy at 298.15 K (Hartree): -493.70559
Heat capacity at 298.15 K (cal/mol K): 26.906
Atomization energy at 0 K (kcal/mol): -1368.3655781791
Atomization energy at 298.15 K (kcal/mol): -1375.446389735
Atomization enthalpy at 298.15 K (kcal/mol): -1382.557321723
Atomization free energy at 298.15 K (kcal/mol): -1278.341882021