Molecule SMILES: OC1C2CCC1C(=O)O2
Rotational constants A, B, C (GHz): 2.93777, 1.52262, 1.47509
Dipole moment mu (Debye): 4.3567
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 957.5579
Zero-point vibrational energy (Hartree): 0.138511
Internal energy at 0 K (Hartree): -459.012697
Internal energy at 298.15 K (Hartree): -459.005568
Enthalpy at 298.15 K (Hartree): -459.004624
Free energy at 298.15 K (Hartree): -459.044013
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1716.9549852961
Atomization energy at 298.15 K (kcal/mol): -1727.5906353371
Atomization enthalpy at 298.15 K (kcal/mol): -1737.073551345
Atomization free energy at 298.15 K (kcal/mol): -1600.2100733911