Molecule SMILES: C1OC1C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.65986, 0.80474, 0.76868
Dipole moment mu (Debye): 1.9726
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1485.4209
Zero-point vibrational energy (Hartree): 0.158374
Internal energy at 0 K (Hartree): -422.966926
Internal energy at 298.15 K (Hartree): -422.958616
Enthalpy at 298.15 K (Hartree): -422.957672
Free energy at 298.15 K (Hartree): -423.000634
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1824.5665037061
Atomization energy at 298.15 K (kcal/mol): -1836.2387986151
Atomization enthalpy at 298.15 K (kcal/mol): -1846.907706633
Atomization free energy at 298.15 K (kcal/mol): -1696.2076552291