Molecule SMILES: CC(=O)C1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.77377, 1.40968, 1.14198
Dipole moment mu (Debye): 4.2098
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1134.6181
Zero-point vibrational energy (Hartree): 0.158845
Internal energy at 0 K (Hartree): -423.020272
Internal energy at 298.15 K (Hartree): -423.011783
Enthalpy at 298.15 K (Hartree): -423.010839
Free energy at 298.15 K (Hartree): -423.05354
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1858.04159882
Atomization energy at 298.15 K (kcal/mol): -1869.6015696181
Atomization enthalpy at 298.15 K (kcal/mol): -1880.270477636
Atomization free energy at 298.15 K (kcal/mol): -1729.4066463831