Molecule SMILES: C1OC2C3OC3CCC12
Rotational constants A, B, C (GHz): 2.86138, 1.74191, 1.31005
Dipole moment mu (Debye): 2.9942
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1000.0155
Zero-point vibrational energy (Hartree): 0.1621
Internal energy at 0 K (Hartree): -423.000921
Internal energy at 298.15 K (Hartree): -422.993788
Enthalpy at 298.15 K (Hartree): -422.992844
Free energy at 298.15 K (Hartree): -423.032836
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1845.8986721611
Atomization energy at 298.15 K (kcal/mol): -1858.3095451631
Atomization enthalpy at 298.15 K (kcal/mol): -1868.978453181
Atomization free energy at 298.15 K (kcal/mol): -1716.414700047