Molecule SMILES: COCC(CO)OC
Rotational constants A, B, C (GHz): 3.28877, 1.15589, 0.90314
Dipole moment mu (Debye): 2.4836
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1304.7017
Zero-point vibrational energy (Hartree): 0.174463
Internal energy at 0 K (Hartree): -423.247169
Internal energy at 298.15 K (Hartree): -423.237036
Enthalpy at 298.15 K (Hartree): -423.236092
Free energy at 298.15 K (Hartree): -423.282694
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -1767.251086664
Atomization energy at 298.15 K (kcal/mol): -1778.6667303921
Atomization enthalpy at 298.15 K (kcal/mol): -1789.929261924
Atomization free energy at 298.15 K (kcal/mol): -1635.5325550011