Molecule SMILES: CC(=O)OCCCOC
Rotational constants A, B, C (GHz): 6.88263, 0.48091, 0.45589
Dipole moment mu (Debye): 1.2473
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 2386.2838
Zero-point vibrational energy (Hartree): 0.179052
Internal energy at 0 K (Hartree): -461.392046
Internal energy at 298.15 K (Hartree): -461.380713
Enthalpy at 298.15 K (Hartree): -461.379769
Free energy at 298.15 K (Hartree): -461.431054
Heat capacity at 298.15 K (cal/mol K): 37.293
Atomization energy at 0 K (kcal/mol): -1954.3146571091
Atomization energy at 298.15 K (kcal/mol): -1965.8664702901
Atomization enthalpy at 298.15 K (kcal/mol): -1977.7213703181
Atomization free energy at 298.15 K (kcal/mol): -1815.6546208881