Molecule SMILES: COC1OCC2C(O)C12
Rotational constants A, B, C (GHz): 2.71207, 1.51157, 1.27257
Dipole moment mu (Debye): 1.9561
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1068.4285
Zero-point vibrational energy (Hartree): 0.159718
Internal energy at 0 K (Hartree): -460.141549
Internal energy at 298.15 K (Hartree): -460.133079
Enthalpy at 298.15 K (Hartree): -460.132135
Free energy at 298.15 K (Hartree): -460.174973
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1797.4681550501
Atomization energy at 298.15 K (kcal/mol): -1809.03942101
Atomization enthalpy at 298.15 K (kcal/mol): -1819.708329028
Atomization free energy at 298.15 K (kcal/mol): -1668.6750703451