Molecule SMILES: CC1CC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.1292, 1.8486, 1.20832
Dipole moment mu (Debye): 2.786
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1104.5454
Zero-point vibrational energy (Hartree): 0.18367
Internal energy at 0 K (Hartree): -387.120689
Internal energy at 298.15 K (Hartree): -387.112369
Enthalpy at 298.15 K (Hartree): -387.111425
Free energy at 298.15 K (Hartree): -387.153705
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -2057.3874029221
Atomization energy at 298.15 K (kcal/mol): -2070.8311557381
Atomization enthalpy at 298.15 K (kcal/mol): -2082.686055766
Atomization free energy at 298.15 K (kcal/mol): -1915.4793801171