Molecule SMILES: CC12C(O)C1(O)CC2O
Rotational constants A, B, C (GHz): 2.46381, 1.42554, 1.17384
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1119.0749
Zero-point vibrational energy (Hartree): 0.156775
Internal energy at 0 K (Hartree): -460.121022
Internal energy at 298.15 K (Hartree): -460.111532
Enthalpy at 298.15 K (Hartree): -460.110588
Free energy at 298.15 K (Hartree): -460.154603
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -1784.5872778071
Atomization energy at 298.15 K (kcal/mol): -1795.5184845871
Atomization enthalpy at 298.15 K (kcal/mol): -1806.1873926051
Atomization free energy at 298.15 K (kcal/mol): -1655.892712015