Molecule SMILES: C1C2CC3OC2OCC13
Rotational constants A, B, C (GHz): 2.759, 2.14415, 1.94629
Dipole moment mu (Debye): 2.1743
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 832.9267
Zero-point vibrational energy (Hartree): 0.165081
Internal energy at 0 K (Hartree): -423.035349
Internal energy at 298.15 K (Hartree): -423.029651
Enthalpy at 298.15 K (Hartree): -423.028707
Free energy at 298.15 K (Hartree): -423.064999
Heat capacity at 298.15 K (cal/mol K): 25.71
Atomization energy at 0 K (kcal/mol): -1867.5025520131
Atomization energy at 298.15 K (kcal/mol): -1880.81390043
Atomization enthalpy at 298.15 K (kcal/mol): -1891.4828084481
Atomization free energy at 298.15 K (kcal/mol): -1736.597272014