Molecule SMILES: CC(CO)(CO)OC
Rotational constants A, B, C (GHz): 2.66609, 1.64674, 1.33205
Dipole moment mu (Debye): 1.494
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1019.2219
Zero-point vibrational energy (Hartree): 0.174319
Internal energy at 0 K (Hartree): -423.256793
Internal energy at 298.15 K (Hartree): -423.246791
Enthalpy at 298.15 K (Hartree): -423.245847
Free energy at 298.15 K (Hartree): -423.291193
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -1773.2902332801
Atomization energy at 298.15 K (kcal/mol): -1784.788080687
Atomization enthalpy at 298.15 K (kcal/mol): -1796.0506122191
Atomization free energy at 298.15 K (kcal/mol): -1640.8657539921