Molecule SMILES: CCOCC(=O)C(C)C
Rotational constants A, B, C (GHz): 2.3422, 0.93167, 0.82944
Dipole moment mu (Debye): 2.2006
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1574.2571
Zero-point vibrational energy (Hartree): 0.201947
Internal energy at 0 K (Hartree): -425.444825
Internal energy at 298.15 K (Hartree): -425.433403
Enthalpy at 298.15 K (Hartree): -425.432459
Free energy at 298.15 K (Hartree): -425.482647
Heat capacity at 298.15 K (cal/mol K): 39.973
Atomization energy at 0 K (kcal/mol): -2123.767187469
Atomization energy at 298.15 K (kcal/mol): -2137.040885346
Atomization enthalpy at 298.15 K (kcal/mol): -2150.081777384
Atomization free energy at 298.15 K (kcal/mol): -1971.247987474