Molecule SMILES: CC1OC11CC2OC12C
Rotational constants A, B, C (GHz): 2.90364, 1.35112, 1.14871
Dipole moment mu (Debye): 0.2801
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1151.2216
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -422.977697
Internal energy at 298.15 K (Hartree): -422.968824
Enthalpy at 298.15 K (Hartree): -422.96788
Free energy at 298.15 K (Hartree): -423.010997
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1831.325403145
Atomization energy at 298.15 K (kcal/mol): -1842.6444104871
Atomization enthalpy at 298.15 K (kcal/mol): -1853.313318505
Atomization free energy at 298.15 K (kcal/mol): -1702.7105309961