Molecule SMILES: OC1C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.47302, 1.77564, 1.65923
Dipole moment mu (Debye): 4.2798
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 787.7978
Zero-point vibrational energy (Hartree): 0.108472
Internal energy at 0 K (Hartree): -419.682439
Internal energy at 298.15 K (Hartree): -419.676202
Enthalpy at 298.15 K (Hartree): -419.675258
Free energy at 298.15 K (Hartree): -419.712631
Heat capacity at 298.15 K (cal/mol K): 24.445
Atomization energy at 0 K (kcal/mol): -1413.9057888361
Atomization energy at 298.15 K (kcal/mol): -1422.434891164
Atomization enthalpy at 298.15 K (kcal/mol): -1430.139446666
Atomization free energy at 298.15 K (kcal/mol): -1318.9536369921