Molecule SMILES: OC1CC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.19886, 2.10514, 1.49202
Dipole moment mu (Debye): 4.0558
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 924.6716
Zero-point vibrational energy (Hartree): 0.13849
Internal energy at 0 K (Hartree): -459.013099
Internal energy at 298.15 K (Hartree): -459.006028
Enthalpy at 298.15 K (Hartree): -459.005084
Free energy at 298.15 K (Hartree): -459.04452
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1717.2072439141
Atomization energy at 298.15 K (kcal/mol): -1727.8792894771
Atomization enthalpy at 298.15 K (kcal/mol): -1737.362205485
Atomization free energy at 298.15 K (kcal/mol): -1600.528220454