Molecule SMILES: CC(C)C1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.29327, 1.02942, 0.9916
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1321.6921
Zero-point vibrational energy (Hartree): 0.181886
Internal energy at 0 K (Hartree): -387.061636
Internal energy at 298.15 K (Hartree): -387.052684
Enthalpy at 298.15 K (Hartree): -387.05174
Free energy at 298.15 K (Hartree): -387.095476
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -2020.3311139451
Atomization energy at 298.15 K (kcal/mol): -2033.3782810731
Atomization enthalpy at 298.15 K (kcal/mol): -2045.233181101
Atomization free energy at 298.15 K (kcal/mol): -1878.9401585561