Molecule SMILES: O=C1OC2COC1CO2
Rotational constants A, B, C (GHz): 2.68117, 1.78418, 1.74835
Dipole moment mu (Debye): 3.3372
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 858.466
Zero-point vibrational energy (Hartree): 0.115062
Internal energy at 0 K (Hartree): -494.930385
Internal energy at 298.15 K (Hartree): -494.923833
Enthalpy at 298.15 K (Hartree): -494.922889
Free energy at 298.15 K (Hartree): -494.961401
Heat capacity at 298.15 K (cal/mol K): 25.464
Atomization energy at 0 K (kcal/mol): -1528.9702316391
Atomization energy at 298.15 K (kcal/mol): -1538.1902213761
Atomization enthalpy at 298.15 K (kcal/mol): -1546.4871453741
Atomization free energy at 298.15 K (kcal/mol): -1425.1520051341