Molecule SMILES: CC1(C)C2C3OC1OC23
Rotational constants A, B, C (GHz): 2.75438, 1.9094, 1.64783
Dipole moment mu (Debye): 1.7938
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 915.3856
Zero-point vibrational energy (Hartree): 0.160157
Internal energy at 0 K (Hartree): -423.019099
Internal energy at 298.15 K (Hartree): -423.011742
Enthalpy at 298.15 K (Hartree): -423.010798
Free energy at 298.15 K (Hartree): -423.050313
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1857.3055307631
Atomization energy at 298.15 K (kcal/mol): -1869.5758417491
Atomization enthalpy at 298.15 K (kcal/mol): -1880.2447497671
Atomization free energy at 298.15 K (kcal/mol): -1727.3816748401