Molecule SMILES: OC1C(O)C1(C=O)C=O
Rotational constants A, B, C (GHz): 2.35764, 1.39002, 1.27332
Dipole moment mu (Debye): 1.5392
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1046.7175
Zero-point vibrational energy (Hartree): 0.108885
Internal energy at 0 K (Hartree): -494.898321
Internal energy at 298.15 K (Hartree): -494.889396
Enthalpy at 298.15 K (Hartree): -494.888452
Free energy at 298.15 K (Hartree): -494.931827
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1508.8497830631
Atomization energy at 298.15 K (kcal/mol): -1516.580693943
Atomization enthalpy at 298.15 K (kcal/mol): -1524.877617941
Atomization free energy at 298.15 K (kcal/mol): -1406.5940539681