Molecule SMILES: CC12CC(CO1)CCO2
Rotational constants A, B, C (GHz): 2.54945, 1.83248, 1.50424
Dipole moment mu (Debye): 2.0755
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 992.842
Zero-point vibrational energy (Hartree): 0.185027
Internal energy at 0 K (Hartree): -424.25653
Internal energy at 298.15 K (Hartree): -424.248931
Enthalpy at 298.15 K (Hartree): -424.247987
Free energy at 298.15 K (Hartree): -424.287933
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -2005.9530002281
Atomization energy at 298.15 K (kcal/mol): -2019.8485595241
Atomization enthalpy at 298.15 K (kcal/mol): -2031.7034595521
Atomization free energy at 298.15 K (kcal/mol): -1862.7767817341