Molecule SMILES: CCOCC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.51051, 0.69522, 0.6115
Dipole moment mu (Debye): 0.8285
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1831.6564
Zero-point vibrational energy (Hartree): 0.154127
Internal energy at 0 K (Hartree): -460.184535
Internal energy at 298.15 K (Hartree): -460.173601
Enthalpy at 298.15 K (Hartree): -460.172657
Free energy at 298.15 K (Hartree): -460.22237
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -1824.4422569241
Atomization energy at 298.15 K (kcal/mol): -1834.4673407081
Atomization enthalpy at 298.15 K (kcal/mol): -1845.1362487261
Atomization free energy at 298.15 K (kcal/mol): -1698.417114418