Molecule SMILES: CC1OC2C3OCC3C12
Rotational constants A, B, C (GHz): 2.66037, 1.78268, 1.51908
Dipole moment mu (Debye): 2.9842
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 961.0497
Zero-point vibrational energy (Hartree): 0.160291
Internal energy at 0 K (Hartree): -422.951124
Internal energy at 298.15 K (Hartree): -422.943733
Enthalpy at 298.15 K (Hartree): -422.942789
Free energy at 298.15 K (Hartree): -422.983037
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1814.650606488
Atomization energy at 298.15 K (kcal/mol): -1826.8995821681
Atomization enthalpy at 298.15 K (kcal/mol): -1837.568490186
Atomization free energy at 298.15 K (kcal/mol): -1685.165379356