Molecule SMILES: COC(C=O)C(=O)C=O
Rotational constants A, B, C (GHz): 1.96441, 1.44642, 0.96421
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.1087
HOMO-LUMO gap (Hartree): 0.1443
Electronic spatial extent r2 (Bohr^2): 1207.0856
Zero-point vibrational energy (Hartree): 0.106952
Internal energy at 0 K (Hartree): -494.895386
Internal energy at 298.15 K (Hartree): -494.885242
Enthalpy at 298.15 K (Hartree): -494.884298
Free energy at 298.15 K (Hartree): -494.932378
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1507.0080441481
Atomization energy at 298.15 K (kcal/mol): -1513.974021557
Atomization enthalpy at 298.15 K (kcal/mol): -1522.270945555
Atomization free energy at 298.15 K (kcal/mol): -1406.939811427