Molecule SMILES: C(COC=O)COC=O
Rotational constants A, B, C (GHz): 6.95102, 0.45059, 0.44038
Dipole moment mu (Debye): 4.2855
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 2310.0811
Zero-point vibrational energy (Hartree): 0.133125
Internal energy at 0 K (Hartree): -496.136478
Internal energy at 298.15 K (Hartree): -496.126458
Enthalpy at 298.15 K (Hartree): -496.125513
Free energy at 298.15 K (Hartree): -496.174546
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1657.9528240621
Atomization energy at 298.15 K (kcal/mol): -1666.7737180751
Atomization enthalpy at 298.15 K (kcal/mol): -1676.2560065741
Atomization free energy at 298.15 K (kcal/mol): -1545.1888292531