Molecule SMILES: COCC(CCO)OC
Rotational constants A, B, C (GHz): 2.85083, 0.72889, 0.60749
Dipole moment mu (Debye): 2.0415
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1873.9602
Zero-point vibrational energy (Hartree): 0.202331
Internal energy at 0 K (Hartree): -462.532604
Internal energy at 298.15 K (Hartree): -462.52082
Enthalpy at 298.15 K (Hartree): -462.519876
Free energy at 298.15 K (Hartree): -462.570834
Heat capacity at 298.15 K (cal/mol K): 40.089
Atomization energy at 0 K (kcal/mol): -2042.1734472171
Atomization energy at 298.15 K (kcal/mol): -2055.219359327
Atomization enthalpy at 298.15 K (kcal/mol): -2068.260251365
Atomization free energy at 298.15 K (kcal/mol): -1889.6542472221