Molecule SMILES: CC1C2C3OC1(C)OC23
Rotational constants A, B, C (GHz): 2.38949, 2.16035, 1.5877
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 928.6484
Zero-point vibrational energy (Hartree): 0.159797
Internal energy at 0 K (Hartree): -423.028404
Internal energy at 298.15 K (Hartree): -423.020876
Enthalpy at 298.15 K (Hartree): -423.019932
Free energy at 298.15 K (Hartree): -423.059877
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1863.1445020081
Atomization energy at 298.15 K (kcal/mol): -1875.307508955
Atomization enthalpy at 298.15 K (kcal/mol): -1885.976416973
Atomization free energy at 298.15 K (kcal/mol): -1733.383170916