Molecule SMILES: C1C2OC3COCC12O3
Rotational constants A, B, C (GHz): 2.77682, 2.1102, 1.64533
Dipole moment mu (Debye): 0.8808
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 858.3032
Zero-point vibrational energy (Hartree): 0.137938
Internal energy at 0 K (Hartree): -458.917511
Internal energy at 298.15 K (Hartree): -458.91104
Enthalpy at 298.15 K (Hartree): -458.910096
Free energy at 298.15 K (Hartree): -458.948002
Heat capacity at 298.15 K (cal/mol K): 26.841
Atomization energy at 0 K (kcal/mol): -1657.2249136221
Atomization energy at 298.15 K (kcal/mol): -1668.2734645851
Atomization enthalpy at 298.15 K (kcal/mol): -1677.7563805931
Atomization free energy at 298.15 K (kcal/mol): -1539.962306792