Molecule SMILES: CC1C2C(O)C(O)C12C
Rotational constants A, B, C (GHz): 2.07702, 1.54587, 1.36702
Dipole moment mu (Debye): 1.8775
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1112.0943
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -424.197893
Internal energy at 298.15 K (Hartree): -424.18819
Enthalpy at 298.15 K (Hartree): -424.187246
Free energy at 298.15 K (Hartree): -424.231628
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -1969.1577549951
Atomization energy at 298.15 K (kcal/mol): -1981.7330353551
Atomization enthalpy at 298.15 K (kcal/mol): -1993.5879353831
Atomization free energy at 298.15 K (kcal/mol): -1827.444887489