Molecule SMILES: OCC12OC1CC2O
Rotational constants A, B, C (GHz): 3.23567, 1.82931, 1.44517
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 891.8414
Zero-point vibrational energy (Hartree): 0.129496
Internal energy at 0 K (Hartree): -420.827076
Internal energy at 298.15 K (Hartree): -420.81927
Enthalpy at 298.15 K (Hartree): -420.818326
Free energy at 298.15 K (Hartree): -420.859602
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1504.324188155
Atomization energy at 298.15 K (kcal/mol): -1513.64583435
Atomization enthalpy at 298.15 K (kcal/mol): -1522.536381862
Atomization free energy at 298.15 K (kcal/mol): -1397.465680545