Molecule SMILES: CC1(O)C2CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.89292, 1.28297, 1.15102
Dipole moment mu (Debye): 2.1293
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1178.5664
Zero-point vibrational energy (Hartree): 0.179784
Internal energy at 0 K (Hartree): -424.19674
Internal energy at 298.15 K (Hartree): -424.187217
Enthalpy at 298.15 K (Hartree): -424.186272
Free energy at 298.15 K (Hartree): -424.229884
Heat capacity at 298.15 K (cal/mol K): 37.748
Atomization energy at 0 K (kcal/mol): -1968.434237118
Atomization energy at 298.15 K (kcal/mol): -1981.1224690981
Atomization enthalpy at 298.15 K (kcal/mol): -1992.976741617
Atomization free energy at 298.15 K (kcal/mol): -1826.3505117931