Molecule SMILES: CC(=O)C12CCC1CC2
Rotational constants A, B, C (GHz): 2.59286, 1.33965, 1.26189
Dipole moment mu (Debye): 2.6174
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1153.0438
Zero-point vibrational energy (Hartree): 0.181652
Internal energy at 0 K (Hartree): -387.089052
Internal energy at 298.15 K (Hartree): -387.079815
Enthalpy at 298.15 K (Hartree): -387.078871
Free energy at 298.15 K (Hartree): -387.124532
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -2037.534900689
Atomization energy at 298.15 K (kcal/mol): -2050.403227752
Atomization enthalpy at 298.15 K (kcal/mol): -2062.25812778
Atomization free energy at 298.15 K (kcal/mol): -1897.17306006