Molecule SMILES: OCC12COC1C(O)C2
Rotational constants A, B, C (GHz): 3.22339, 1.20626, 1.03773
Dipole moment mu (Debye): 1.6419
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1181.6587
Zero-point vibrational energy (Hartree): 0.159168
Internal energy at 0 K (Hartree): -460.11593
Internal energy at 298.15 K (Hartree): -460.107372
Enthalpy at 298.15 K (Hartree): -460.106428
Free energy at 298.15 K (Hartree): -460.14941
Heat capacity at 298.15 K (cal/mol K): 32.511
Atomization energy at 0 K (kcal/mol): -1781.3920019791
Atomization energy at 298.15 K (kcal/mol): -1792.908047147
Atomization enthalpy at 298.15 K (kcal/mol): -1803.5769551651
Atomization free energy at 298.15 K (kcal/mol): -1652.634057778