Molecule SMILES: CCOC(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.22127, 1.1274, 0.84181
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1418.7646
Zero-point vibrational energy (Hartree): 0.15406
Internal energy at 0 K (Hartree): -460.182451
Internal energy at 298.15 K (Hartree): -460.171752
Enthalpy at 298.15 K (Hartree): -460.170807
Free energy at 298.15 K (Hartree): -460.219536
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -1823.1345281681
Atomization energy at 298.15 K (kcal/mol): -1833.3070765671
Atomization enthalpy at 298.15 K (kcal/mol): -1843.9753570761
Atomization free energy at 298.15 K (kcal/mol): -1696.638753912