Molecule SMILES: CC1(O)C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.30075, 1.54696, 1.46051
Dipole moment mu (Debye): 1.766
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1025.0765
Zero-point vibrational energy (Hartree): 0.157713
Internal energy at 0 K (Hartree): -460.124513
Internal energy at 298.15 K (Hartree): -460.115635
Enthalpy at 298.15 K (Hartree): -460.114691
Free energy at 298.15 K (Hartree): -460.157073
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1786.7779117261
Atomization energy at 298.15 K (kcal/mol): -1798.093154014
Atomization enthalpy at 298.15 K (kcal/mol): -1808.762062032
Atomization free energy at 298.15 K (kcal/mol): -1657.442659245