Molecule SMILES: OC1CC2(CO2)C1C=O
Rotational constants A, B, C (GHz): 2.13225, 1.53223, 1.01263
Dipole moment mu (Debye): 3.3892
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1162.6127
Zero-point vibrational energy (Hartree): 0.133406
Internal energy at 0 K (Hartree): -458.925179
Internal energy at 298.15 K (Hartree): -458.916404
Enthalpy at 298.15 K (Hartree): -458.91546
Free energy at 298.15 K (Hartree): -458.959346
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1662.0366526341
Atomization energy at 298.15 K (kcal/mol): -1671.6394228611
Atomization enthalpy at 298.15 K (kcal/mol): -1681.122338869
Atomization free energy at 298.15 K (kcal/mol): -1547.0807688881