Molecule SMILES: CC12CC(O1)C(O)CC2
Rotational constants A, B, C (GHz): 2.94728, 1.46017, 1.32394
Dipole moment mu (Debye): 2.6349
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1073.0463
Zero-point vibrational energy (Hartree): 0.184095
Internal energy at 0 K (Hartree): -424.231026
Internal energy at 298.15 K (Hartree): -424.222989
Enthalpy at 298.15 K (Hartree): -424.222045
Free energy at 298.15 K (Hartree): -424.262977
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1989.9490106921
Atomization energy at 298.15 K (kcal/mol): -2003.569721046
Atomization enthalpy at 298.15 K (kcal/mol): -2015.424621074
Atomization free energy at 298.15 K (kcal/mol): -1847.11666713