Molecule SMILES: C1OC23COC2COC13
Rotational constants A, B, C (GHz): 2.56235, 2.04485, 1.43144
Dipole moment mu (Debye): 0.9404
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 921.1978
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -458.91922
Internal energy at 298.15 K (Hartree): -458.91233
Enthalpy at 298.15 K (Hartree): -458.911386
Free energy at 298.15 K (Hartree): -458.950583
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1658.2973265031
Atomization energy at 298.15 K (kcal/mol): -1669.082951195
Atomization enthalpy at 298.15 K (kcal/mol): -1678.5658672031
Atomization free energy at 298.15 K (kcal/mol): -1541.581907521