Molecule SMILES: OC1C2CC(CC=O)C12
Rotational constants A, B, C (GHz): 2.62608, 1.46301, 1.25549
Dipole moment mu (Debye): 3.438
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1072.5681
Zero-point vibrational energy (Hartree): 0.159116
Internal energy at 0 K (Hartree): -422.99328
Internal energy at 298.15 K (Hartree): -422.984894
Enthalpy at 298.15 K (Hartree): -422.98395
Free energy at 298.15 K (Hartree): -423.026498
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1841.1038758921
Atomization energy at 298.15 K (kcal/mol): -1852.7284801171
Atomization enthalpy at 298.15 K (kcal/mol): -1863.397388135
Atomization free energy at 298.15 K (kcal/mol): -1712.437548005