Molecule SMILES: CCOC(C)(C=O)C=O
Rotational constants A, B, C (GHz): 2.39977, 1.10879, 0.96599
Dipole moment mu (Debye): 2.3602
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1330.2089
Zero-point vibrational energy (Hartree): 0.153788
Internal energy at 0 K (Hartree): -460.171201
Internal energy at 298.15 K (Hartree): -460.160523
Enthalpy at 298.15 K (Hartree): -460.159579
Free energy at 298.15 K (Hartree): -460.207441
Heat capacity at 298.15 K (cal/mol K): 36.895
Atomization energy at 0 K (kcal/mol): -1816.0750519181
Atomization energy at 298.15 K (kcal/mol): -1826.260778006
Atomization enthalpy at 298.15 K (kcal/mol): -1836.929686024
Atomization free energy at 298.15 K (kcal/mol): -1689.0490325571