Molecule SMILES: OC1CC(=O)C11CCC1
Rotational constants A, B, C (GHz): 2.1019, 1.73651, 1.14978
Dipole moment mu (Debye): 2.8942
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1111.787
Zero-point vibrational energy (Hartree): 0.158205
Internal energy at 0 K (Hartree): -423.019836
Internal energy at 298.15 K (Hartree): -423.011079
Enthalpy at 298.15 K (Hartree): -423.010134
Free energy at 298.15 K (Hartree): -423.05354
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1857.7680048961
Atomization energy at 298.15 K (kcal/mol): -1869.159803282
Atomization enthalpy at 298.15 K (kcal/mol): -1879.828083791
Atomization free energy at 298.15 K (kcal/mol): -1729.4066463831