Molecule SMILES: C(COC=O)OC=O
Rotational constants A, B, C (GHz): 2.82807, 1.35886, 0.98053
Dipole moment mu (Debye): 5.4954
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1120.8051
Zero-point vibrational energy (Hartree): 0.104722
Internal energy at 0 K (Hartree): -456.849119
Internal energy at 298.15 K (Hartree): -456.840547
Enthalpy at 298.15 K (Hartree): -456.839603
Free energy at 298.15 K (Hartree): -456.885625
Heat capacity at 298.15 K (cal/mol K): 27.463
Atomization energy at 0 K (kcal/mol): -1381.823136193
Atomization energy at 298.15 K (kcal/mol): -1388.886377497
Atomization enthalpy at 298.15 K (kcal/mol): -1396.590932999
Atomization free energy at 298.15 K (kcal/mol): -1290.5770525031