Molecule SMILES: OC1CCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.90867, 1.46054, 1.07903
Dipole moment mu (Debye): 3.1863
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1100.5816
Zero-point vibrational energy (Hartree): 0.135332
Internal energy at 0 K (Hartree): -458.965084
Internal energy at 298.15 K (Hartree): -458.956972
Enthalpy at 298.15 K (Hartree): -458.956028
Free energy at 298.15 K (Hartree): -458.997904
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1687.0773992791
Atomization energy at 298.15 K (kcal/mol): -1697.0962079731
Atomization enthalpy at 298.15 K (kcal/mol): -1706.5791239811
Atomization free energy at 298.15 K (kcal/mol): -1571.27626091