Molecule SMILES: CC12CC1(O)C(C)(O)C2
Rotational constants A, B, C (GHz): 2.37615, 1.44273, 1.3264
Dipole moment mu (Debye): 2.1428
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1125.1063
Zero-point vibrational energy (Hartree): 0.179854
Internal energy at 0 K (Hartree): -424.206521
Internal energy at 298.15 K (Hartree): -424.196801
Enthalpy at 298.15 K (Hartree): -424.195857
Free energy at 298.15 K (Hartree): -424.240005
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -1974.5719026471
Atomization energy at 298.15 K (kcal/mol): -1987.136515354
Atomization enthalpy at 298.15 K (kcal/mol): -1998.991415382
Atomization free energy at 298.15 K (kcal/mol): -1832.701530382