Molecule SMILES: CC12CC3(O)CC1OC23
Rotational constants A, B, C (GHz): 2.87238, 1.67638, 1.4243
Dipole moment mu (Debye): 2.5676
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 986.2747
Zero-point vibrational energy (Hartree): 0.159394
Internal energy at 0 K (Hartree): -422.987572
Internal energy at 298.15 K (Hartree): -422.979908
Enthalpy at 298.15 K (Hartree): -422.978964
Free energy at 298.15 K (Hartree): -423.019047
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1837.5220545201
Atomization energy at 298.15 K (kcal/mol): -1849.5997202431
Atomization enthalpy at 298.15 K (kcal/mol): -1860.2686282611
Atomization free energy at 298.15 K (kcal/mol): -1707.761978446