Molecule SMILES: COCC(CO)COC
Rotational constants A, B, C (GHz): 2.89494, 0.75545, 0.62488
Dipole moment mu (Debye): 3.8907
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1843.424
Zero-point vibrational energy (Hartree): 0.203263
Internal energy at 0 K (Hartree): -462.533915
Internal energy at 298.15 K (Hartree): -462.52257
Enthalpy at 298.15 K (Hartree): -462.521625
Free energy at 298.15 K (Hartree): -462.571247
Heat capacity at 298.15 K (cal/mol K): 39.224
Atomization energy at 0 K (kcal/mol): -2042.9961115161
Atomization energy at 298.15 K (kcal/mol): -2056.317500077
Atomization enthalpy at 298.15 K (kcal/mol): -2069.357764606
Atomization free energy at 298.15 K (kcal/mol): -1889.913408439