Molecule SMILES: CCOCC1(C)CO1
Rotational constants A, B, C (GHz): 4.75902, 0.9828, 0.92215
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1346.2771
Zero-point vibrational energy (Hartree): 0.174223
Internal energy at 0 K (Hartree): -386.117501
Internal energy at 298.15 K (Hartree): -386.107984
Enthalpy at 298.15 K (Hartree): -386.10704
Free energy at 298.15 K (Hartree): -386.152321
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1822.5591024151
Atomization energy at 298.15 K (kcal/mol): -1834.361919196
Atomization enthalpy at 298.15 K (kcal/mol): -1845.624450728
Atomization free energy at 298.15 K (kcal/mol): -1690.654200579