Molecule SMILES: OC1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.9233, 1.67808, 1.32735
Dipole moment mu (Debye): 2.6887
Isotropic polarizability alpha (Bohr^3): 59.08
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 896.4824
Zero-point vibrational energy (Hartree): 0.104982
Internal energy at 0 K (Hartree): -419.644619
Internal energy at 298.15 K (Hartree): -419.636938
Enthalpy at 298.15 K (Hartree): -419.635994
Free energy at 298.15 K (Hartree): -419.677109
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1390.173398456
Atomization energy at 298.15 K (kcal/mol): -1397.796377788
Atomization enthalpy at 298.15 K (kcal/mol): -1405.50093329
Atomization free energy at 298.15 K (kcal/mol): -1296.663262294