Molecule SMILES: OCCC1(O)C2COC12
Rotational constants A, B, C (GHz): 2.74714, 1.10378, 0.91229
Dipole moment mu (Debye): 1.1874
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1310.2798
Zero-point vibrational energy (Hartree): 0.157628
Internal energy at 0 K (Hartree): -460.096341
Internal energy at 298.15 K (Hartree): -460.087191
Enthalpy at 298.15 K (Hartree): -460.086246
Free energy at 298.15 K (Hartree): -460.130649
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1769.0997281781
Atomization energy at 298.15 K (kcal/mol): -1780.2442880181
Atomization enthalpy at 298.15 K (kcal/mol): -1790.9125685271
Atomization free energy at 298.15 K (kcal/mol): -1640.861361429