Molecule SMILES: OC1CCC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.18314, 2.04672, 1.27893
Dipole moment mu (Debye): 3.7461
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 985.4216
Zero-point vibrational energy (Hartree): 0.137847
Internal energy at 0 K (Hartree): -459.004696
Internal energy at 298.15 K (Hartree): -458.997311
Enthalpy at 298.15 K (Hartree): -458.996367
Free energy at 298.15 K (Hartree): -459.036576
Heat capacity at 298.15 K (cal/mol K): 28.834
Atomization energy at 0 K (kcal/mol): -1711.9342857871
Atomization energy at 298.15 K (kcal/mol): -1722.4092935241
Atomization enthalpy at 298.15 K (kcal/mol): -1731.8922095321
Atomization free energy at 298.15 K (kcal/mol): -1595.543288958