Molecule SMILES: CC12CC3CC(O3)C1O2
Rotational constants A, B, C (GHz): 3.13908, 1.62366, 1.44513
Dipole moment mu (Debye): 0.5738
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 979.7307
Zero-point vibrational energy (Hartree): 0.160615
Internal energy at 0 K (Hartree): -423.003169
Internal energy at 298.15 K (Hartree): -422.995933
Enthalpy at 298.15 K (Hartree): -422.994989
Free energy at 298.15 K (Hartree): -423.03435
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1847.3093123931
Atomization energy at 298.15 K (kcal/mol): -1859.6555519681
Atomization enthalpy at 298.15 K (kcal/mol): -1870.324459986
Atomization free energy at 298.15 K (kcal/mol): -1717.3647486731