Molecule SMILES: CC1C(O)C2C(O)C12O
Rotational constants A, B, C (GHz): 2.12559, 1.59708, 1.38954
Dipole moment mu (Debye): 1.7486
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1051.061
Zero-point vibrational energy (Hartree): 0.157531
Internal energy at 0 K (Hartree): -460.122855
Internal energy at 298.15 K (Hartree): -460.113548
Enthalpy at 298.15 K (Hartree): -460.112604
Free energy at 298.15 K (Hartree): -460.156295
Heat capacity at 298.15 K (cal/mol K): 35.581
Atomization energy at 0 K (kcal/mol): -1785.7375018041
Atomization energy at 298.15 K (kcal/mol): -1796.783542731
Atomization enthalpy at 298.15 K (kcal/mol): -1807.452450749
Atomization free energy at 298.15 K (kcal/mol): -1656.9544572431