Molecule SMILES: CC12CC3OC(C1)OC23
Rotational constants A, B, C (GHz): 2.89014, 1.88527, 1.63838
Dipole moment mu (Debye): 1.8471
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 910.2076
Zero-point vibrational energy (Hartree): 0.161888
Internal energy at 0 K (Hartree): -423.034364
Internal energy at 298.15 K (Hartree): -423.027661
Enthalpy at 298.15 K (Hartree): -423.026717
Free energy at 298.15 K (Hartree): -423.06498
Heat capacity at 298.15 K (cal/mol K): 28.387
Atomization energy at 0 K (kcal/mol): -1866.8844556481
Atomization energy at 298.15 K (kcal/mol): -1879.5651575201
Atomization enthalpy at 298.15 K (kcal/mol): -1890.2340655381
Atomization free energy at 298.15 K (kcal/mol): -1736.585349343