Molecule SMILES: CC12CC(O)C(O1)C2O
Rotational constants A, B, C (GHz): 2.81015, 1.48209, 1.21536
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1073.1739
Zero-point vibrational energy (Hartree): 0.159182
Internal energy at 0 K (Hartree): -460.14458
Internal energy at 298.15 K (Hartree): -460.136367
Enthalpy at 298.15 K (Hartree): -460.135423
Free energy at 298.15 K (Hartree): -460.176789
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1799.3701348291
Atomization energy at 298.15 K (kcal/mol): -1811.102670602
Atomization enthalpy at 298.15 K (kcal/mol): -1821.7715786201
Atomization free energy at 298.15 K (kcal/mol): -1669.814626689