Molecule SMILES: O=COC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.97558, 0.78721, 0.70745
Dipole moment mu (Debye): 2.7664
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1512.8151
Zero-point vibrational energy (Hartree): 0.134873
Internal energy at 0 K (Hartree): -459.019651
Internal energy at 298.15 K (Hartree): -459.011082
Enthalpy at 298.15 K (Hartree): -459.010137
Free energy at 298.15 K (Hartree): -459.054449
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1721.3186828821
Atomization energy at 298.15 K (kcal/mol): -1731.050719963
Atomization enthalpy at 298.15 K (kcal/mol): -1740.533008462
Atomization free energy at 298.15 K (kcal/mol): -1606.7587573151