Molecule SMILES: OC1C2C3CC1(O)C2O3
Rotational constants A, B, C (GHz): 2.55822, 1.87395, 1.48916
Dipole moment mu (Debye): 1.1663
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 918.7759
Zero-point vibrational energy (Hartree): 0.136657
Internal energy at 0 K (Hartree): -458.91012
Internal energy at 298.15 K (Hartree): -458.90295
Enthalpy at 298.15 K (Hartree): -458.902006
Free energy at 298.15 K (Hartree): -458.941215
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1652.5869946031
Atomization energy at 298.15 K (kcal/mol): -1663.1969167751
Atomization enthalpy at 298.15 K (kcal/mol): -1672.679832783
Atomization free energy at 298.15 K (kcal/mol): -1535.703403209