Molecule SMILES: CCOCC1COC1=O
Rotational constants A, B, C (GHz): 4.54098, 0.70269, 0.63592
Dipole moment mu (Debye): 3.8976
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1750.0794
Zero-point vibrational energy (Hartree): 0.157899
Internal energy at 0 K (Hartree): -460.180948
Internal energy at 298.15 K (Hartree): -460.171392
Enthalpy at 298.15 K (Hartree): -460.170448
Free energy at 298.15 K (Hartree): -460.216921
Heat capacity at 298.15 K (cal/mol K): 32.95
Atomization energy at 0 K (kcal/mol): -1822.1913821411
Atomization energy at 298.15 K (kcal/mol): -1833.0811733271
Atomization enthalpy at 298.15 K (kcal/mol): -1843.7500813451
Atomization free energy at 298.15 K (kcal/mol): -1694.997817877