Molecule SMILES: O=C1CCC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.97552, 1.16863, 1.01719
Dipole moment mu (Debye): 3.0369
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1153.4974
Zero-point vibrational energy (Hartree): 0.136691
Internal energy at 0 K (Hartree): -458.982395
Internal energy at 298.15 K (Hartree): -458.974729
Enthalpy at 298.15 K (Hartree): -458.973785
Free energy at 298.15 K (Hartree): -459.015141
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1697.9402075781
Atomization energy at 298.15 K (kcal/mol): -1708.2388852861
Atomization enthalpy at 298.15 K (kcal/mol): -1717.721801294
Atomization free energy at 298.15 K (kcal/mol): -1582.0926335431