Molecule SMILES: CC1C2OCC3OC3C12
Rotational constants A, B, C (GHz): 2.61704, 1.74538, 1.48276
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 979.5655
Zero-point vibrational energy (Hartree): 0.160497
Internal energy at 0 K (Hartree): -422.991425
Internal energy at 298.15 K (Hartree): -422.983827
Enthalpy at 298.15 K (Hartree): -422.982883
Free energy at 298.15 K (Hartree): -423.023205
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1839.9398466971
Atomization energy at 298.15 K (kcal/mol): -1852.0589280141
Atomization enthalpy at 298.15 K (kcal/mol): -1862.727836032
Atomization free energy at 298.15 K (kcal/mol): -1710.371160868