Molecule SMILES: OC1(CC2(CO2)C1)C=O
Rotational constants A, B, C (GHz): 3.74459, 1.06517, 0.96358
Dipole moment mu (Debye): 2.0717
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1220.5856
Zero-point vibrational energy (Hartree): 0.133438
Internal energy at 0 K (Hartree): -458.937107
Internal energy at 298.15 K (Hartree): -458.928726
Enthalpy at 298.15 K (Hartree): -458.927782
Free energy at 298.15 K (Hartree): -458.970269
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1669.5215799861
Atomization energy at 298.15 K (kcal/mol): -1679.371588759
Atomization enthalpy at 298.15 K (kcal/mol): -1688.854504767
Atomization free energy at 298.15 K (kcal/mol): -1553.935049695