Molecule SMILES: OCC1OCC1OC=O
Rotational constants A, B, C (GHz): 2.97206, 0.94669, 0.76817
Dipole moment mu (Debye): 3.2634
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1428.5801
Zero-point vibrational energy (Hartree): 0.13438
Internal energy at 0 K (Hartree): -496.087262
Internal energy at 298.15 K (Hartree): -496.078186
Enthalpy at 298.15 K (Hartree): -496.077241
Free energy at 298.15 K (Hartree): -496.122562
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1627.0693411181
Atomization energy at 298.15 K (kcal/mol): -1636.4826036271
Atomization enthalpy at 298.15 K (kcal/mol): -1645.964892126
Atomization free energy at 298.15 K (kcal/mol): -1512.5684013971