Molecule SMILES: CC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.72095, 1.83864, 1.59629
Dipole moment mu (Debye): 1.8716
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 878.5673
Zero-point vibrational energy (Hartree): 0.153765
Internal energy at 0 K (Hartree): -347.753644
Internal energy at 298.15 K (Hartree): -347.746361
Enthalpy at 298.15 K (Hartree): -347.745417
Free energy at 298.15 K (Hartree): -347.784857
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1731.2540328791
Atomization energy at 298.15 K (kcal/mol): -1742.682226787
Atomization enthalpy at 298.15 K (kcal/mol): -1752.758766309
Atomization free energy at 298.15 K (kcal/mol): -1610.712691524