Molecule SMILES: CC1OCC2OC12C
Rotational constants A, B, C (GHz): 2.66184, 2.4891, 1.62131
Dipole moment mu (Debye): 2.255
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 859.9635
Zero-point vibrational energy (Hartree): 0.153077
Internal energy at 0 K (Hartree): -384.937387
Internal energy at 298.15 K (Hartree): -384.929603
Enthalpy at 298.15 K (Hartree): -384.928659
Free energy at 298.15 K (Hartree): -384.969068
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1709.8785663031
Atomization energy at 298.15 K (kcal/mol): -1720.991750693
Atomization enthalpy at 298.15 K (kcal/mol): -1731.068290215
Atomization free energy at 298.15 K (kcal/mol): -1589.374875488