Molecule SMILES: C1COC(=O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.38737, 1.78851, 1.07762
Dipole moment mu (Debye): 5.0645
Isotropic polarizability alpha (Bohr^3): 59.33
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.1276
HOMO-LUMO gap (Hartree): 0.1335
Electronic spatial extent r2 (Bohr^2): 1025.8134
Zero-point vibrational energy (Hartree): 0.088389
Internal energy at 0 K (Hartree): -493.742384
Internal energy at 298.15 K (Hartree): -493.734708
Enthalpy at 298.15 K (Hartree): -493.733763
Free energy at 298.15 K (Hartree): -493.775597
Heat capacity at 298.15 K (cal/mol K): 27.321
Atomization energy at 0 K (kcal/mol): -1411.3405320441
Atomization energy at 298.15 K (kcal/mol): -1418.0780961771
Atomization enthalpy at 298.15 K (kcal/mol): -1425.1884006561
Atomization free energy at 298.15 K (kcal/mol): -1322.271904584