Molecule SMILES: COC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.43972, 1.76677, 1.17562
Dipole moment mu (Debye): 2.5334
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1040.2135
Zero-point vibrational energy (Hartree): 0.125694
Internal energy at 0 K (Hartree): -420.88457
Internal energy at 298.15 K (Hartree): -420.875219
Enthalpy at 298.15 K (Hartree): -420.874274
Free energy at 298.15 K (Hartree): -420.91912
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1540.4021906011
Atomization energy at 298.15 K (kcal/mol): -1548.7543353911
Atomization enthalpy at 298.15 K (kcal/mol): -1557.644255394
Atomization free energy at 298.15 K (kcal/mol): -1434.8137612071