Molecule SMILES: CC1C2OCC3OC2C13
Rotational constants A, B, C (GHz): 2.8419, 1.81382, 1.6131
Dipole moment mu (Debye): 2.2249
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 926.6463
Zero-point vibrational energy (Hartree): 0.161407
Internal energy at 0 K (Hartree): -422.981995
Internal energy at 298.15 K (Hartree): -422.974975
Enthalpy at 298.15 K (Hartree): -422.974031
Free energy at 298.15 K (Hartree): -423.01317
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1834.0224368271
Atomization energy at 298.15 K (kcal/mol): -1846.504218346
Atomization enthalpy at 298.15 K (kcal/mol): -1857.1731263641
Atomization free energy at 298.15 K (kcal/mol): -1704.074108053