Molecule SMILES: O=C1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.54479, 1.55958, 1.32671
Dipole moment mu (Debye): 3.0343
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 923.0181
Zero-point vibrational energy (Hartree): 0.130139
Internal energy at 0 K (Hartree): -383.753872
Internal energy at 298.15 K (Hartree): -383.746795
Enthalpy at 298.15 K (Hartree): -383.745851
Free energy at 298.15 K (Hartree): -383.785482
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1595.0638720821
Atomization energy at 298.15 K (kcal/mol): -1604.843599847
Atomization enthalpy at 298.15 K (kcal/mol): -1613.734147359
Atomization free energy at 298.15 K (kcal/mol): -1487.8865899001