Molecule SMILES: OCC1(O)C2COC12
Rotational constants A, B, C (GHz): 3.597, 1.74762, 1.45785
Dipole moment mu (Debye): 0.722
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 881.2299
Zero-point vibrational energy (Hartree): 0.129907
Internal energy at 0 K (Hartree): -420.811939
Internal energy at 298.15 K (Hartree): -420.80446
Enthalpy at 298.15 K (Hartree): -420.803515
Free energy at 298.15 K (Hartree): -420.843507
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1494.8255844221
Atomization energy at 298.15 K (kcal/mol): -1504.35242606
Atomization enthalpy at 298.15 K (kcal/mol): -1513.242346063
Atomization free energy at 298.15 K (kcal/mol): -1387.36592319