Molecule SMILES: CCC(CCO)COC
Rotational constants A, B, C (GHz): 1.69408, 0.86854, 0.60786
Dipole moment mu (Debye): 1.5398
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1913.7125
Zero-point vibrational energy (Hartree): 0.226249
Internal energy at 0 K (Hartree): -426.614495
Internal energy at 298.15 K (Hartree): -426.602506
Enthalpy at 298.15 K (Hartree): -426.601562
Free energy at 298.15 K (Hartree): -426.653016
Heat capacity at 298.15 K (cal/mol K): 41.612
Atomization energy at 0 K (kcal/mol): -2229.894019585
Atomization energy at 298.15 K (kcal/mol): -2244.5890253471
Atomization enthalpy at 298.15 K (kcal/mol): -2258.8159093951
Atomization free energy at 298.15 K (kcal/mol): -2064.442486609