Molecule SMILES: C1OC2CC3OC(C2)C13
Rotational constants A, B, C (GHz): 2.74568, 1.93703, 1.84365
Dipole moment mu (Debye): 0.7085
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 867.8829
Zero-point vibrational energy (Hartree): 0.163749
Internal energy at 0 K (Hartree): -423.02579
Internal energy at 298.15 K (Hartree): -423.019547
Enthalpy at 298.15 K (Hartree): -423.018603
Free energy at 298.15 K (Hartree): -423.056059
Heat capacity at 298.15 K (cal/mol K): 26.745
Atomization energy at 0 K (kcal/mol): -1861.504193482
Atomization energy at 298.15 K (kcal/mol): -1874.4735494941
Atomization enthalpy at 298.15 K (kcal/mol): -1885.142457512
Atomization free energy at 298.15 K (kcal/mol): -1730.9873415541