Molecule SMILES: CC12CC3(O)C(OC1)C23
Rotational constants A, B, C (GHz): 2.67294, 1.71523, 1.29877
Dipole moment mu (Debye): 0.7592
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1022.9895
Zero-point vibrational energy (Hartree): 0.159277
Internal energy at 0 K (Hartree): -422.995952
Internal energy at 298.15 K (Hartree): -422.988089
Enthalpy at 298.15 K (Hartree): -422.987145
Free energy at 298.15 K (Hartree): -423.027634
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1842.7805799401
Atomization energy at 298.15 K (kcal/mol): -1854.733371372
Atomization enthalpy at 298.15 K (kcal/mol): -1865.4022793901
Atomization free energy at 298.15 K (kcal/mol): -1713.150398229