Molecule SMILES: C1OC23CC4CC12OC34
Rotational constants A, B, C (GHz): 2.95807, 2.10822, 1.83902
Dipole moment mu (Debye): 2.1306
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 821.979
Zero-point vibrational energy (Hartree): 0.138053
Internal energy at 0 K (Hartree): -421.729009
Internal energy at 298.15 K (Hartree): -421.723057
Enthalpy at 298.15 K (Hartree): -421.722113
Free energy at 298.15 K (Hartree): -421.758873
Heat capacity at 298.15 K (cal/mol K): 25.896
Atomization energy at 0 K (kcal/mol): -1675.6140648671
Atomization energy at 298.15 K (kcal/mol): -1686.98892051
Atomization enthalpy at 298.15 K (kcal/mol): -1696.471836518
Atomization free energy at 298.15 K (kcal/mol): -1558.2140335661