Molecule SMILES: CC12C(O)C3(O)C1OC23
Rotational constants A, B, C (GHz): 2.24156, 1.99588, 1.26169
Dipole moment mu (Debye): 1.1152
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1001.3015
Zero-point vibrational energy (Hartree): 0.133586
Internal energy at 0 K (Hartree): -458.867167
Internal energy at 298.15 K (Hartree): -458.858843
Enthalpy at 298.15 K (Hartree): -458.857899
Free energy at 298.15 K (Hartree): -458.899455
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1625.6336005261
Atomization energy at 298.15 K (kcal/mol): -1635.5193773121
Atomization enthalpy at 298.15 K (kcal/mol): -1645.00229332
Atomization free energy at 298.15 K (kcal/mol): -1509.4986273691