Molecule SMILES: C1C2CC34CCC3(O4)C12
Rotational constants A, B, C (GHz): 3.09206, 1.74547, 1.56565
Dipole moment mu (Debye): 2.0187
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 937.6338
Zero-point vibrational energy (Hartree): 0.161392
Internal energy at 0 K (Hartree): -385.842391
Internal energy at 298.15 K (Hartree): -385.835595
Enthalpy at 298.15 K (Hartree): -385.83465
Free energy at 298.15 K (Hartree): -385.873121
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1883.0955231541
Atomization energy at 298.15 K (kcal/mol): -1895.7184941981
Atomization enthalpy at 298.15 K (kcal/mol): -1906.386774707
Atomization free energy at 298.15 K (kcal/mol): -1753.1239765471