Molecule SMILES: C1C2OC3C2CCOC13
Rotational constants A, B, C (GHz): 3.05834, 1.80894, 1.5572
Dipole moment mu (Debye): 1.8393
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 916.024
Zero-point vibrational energy (Hartree): 0.163369
Internal energy at 0 K (Hartree): -423.005072
Internal energy at 298.15 K (Hartree): -422.998699
Enthalpy at 298.15 K (Hartree): -422.997755
Free energy at 298.15 K (Hartree): -423.035494
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1848.5034620201
Atomization energy at 298.15 K (kcal/mol): -1861.391241862
Atomization enthalpy at 298.15 K (kcal/mol): -1872.06014988
Atomization free energy at 298.15 K (kcal/mol): -1718.0826189691