Molecule SMILES: CC12CC(O)C3C(O1)C23
Rotational constants A, B, C (GHz): 2.88235, 1.69935, 1.47101
Dipole moment mu (Debye): 2.6174
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 970.1358
Zero-point vibrational energy (Hartree): 0.160094
Internal energy at 0 K (Hartree): -422.999781
Internal energy at 298.15 K (Hartree): -422.992314
Enthalpy at 298.15 K (Hartree): -422.99137
Free energy at 298.15 K (Hartree): -423.031166
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1845.1833119011
Atomization energy at 298.15 K (kcal/mol): -1857.3845968971
Atomization enthalpy at 298.15 K (kcal/mol): -1868.0535049151
Atomization free energy at 298.15 K (kcal/mol): -1715.366760017