Molecule SMILES: OCC12OC1CC21CO1
Rotational constants A, B, C (GHz): 2.06679, 1.92204, 1.26473
Dipole moment mu (Debye): 1.8538
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1023.8379
Zero-point vibrational energy (Hartree): 0.13461
Internal energy at 0 K (Hartree): -458.889405
Internal energy at 298.15 K (Hartree): -458.881358
Enthalpy at 298.15 K (Hartree): -458.880414
Free energy at 298.15 K (Hartree): -458.921984
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1639.5881456681
Atomization energy at 298.15 K (kcal/mol): -1649.647742447
Atomization enthalpy at 298.15 K (kcal/mol): -1659.130658455
Atomization free energy at 298.15 K (kcal/mol): -1523.63577763