Molecule SMILES: C1C2CC3(CCO3)C12
Rotational constants A, B, C (GHz): 4.72425, 1.68813, 1.58231
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 878.111
Zero-point vibrational energy (Hartree): 0.154726
Internal energy at 0 K (Hartree): -347.757539
Internal energy at 298.15 K (Hartree): -347.750593
Enthalpy at 298.15 K (Hartree): -347.749648
Free energy at 298.15 K (Hartree): -347.789002
Heat capacity at 298.15 K (cal/mol K): 27.01
Atomization energy at 0 K (kcal/mol): -1733.6981804341
Atomization energy at 298.15 K (kcal/mol): -1745.337844875
Atomization enthalpy at 298.15 K (kcal/mol): -1755.413756888
Atomization free energy at 298.15 K (kcal/mol): -1613.313716329