Molecule SMILES: OC1C=CC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.52892, 1.71028, 1.28085
Dipole moment mu (Debye): 2.7298
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1005.1578
Zero-point vibrational energy (Hartree): 0.135806
Internal energy at 0 K (Hartree): -458.940484
Internal energy at 298.15 K (Hartree): -458.932422
Enthalpy at 298.15 K (Hartree): -458.931478
Free energy at 298.15 K (Hartree): -458.97297
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1671.6406778791
Atomization energy at 298.15 K (kcal/mol): -1681.690862023
Atomization enthalpy at 298.15 K (kcal/mol): -1691.1737780311
Atomization free energy at 298.15 K (kcal/mol): -1555.629951504