Molecule SMILES: COC(=O)C(C)OC=O
Rotational constants A, B, C (GHz): 2.14076, 1.26175, 0.82778
Dipole moment mu (Debye): 2.8586
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1354.3512
Zero-point vibrational energy (Hartree): 0.13232
Internal energy at 0 K (Hartree): -496.152359
Internal energy at 298.15 K (Hartree): -496.142122
Enthalpy at 298.15 K (Hartree): -496.141178
Free energy at 298.15 K (Hartree): -496.189563
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1667.9182944911
Atomization energy at 298.15 K (kcal/mol): -1676.6030190511
Atomization enthalpy at 298.15 K (kcal/mol): -1686.085935059
Atomization free energy at 298.15 K (kcal/mol): -1554.6121319061