Molecule SMILES: CC1C(=O)C(C)C11CC1
Rotational constants A, B, C (GHz): 2.04618, 1.66253, 1.08673
Dipole moment mu (Debye): 2.5738
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1194.7671
Zero-point vibrational energy (Hartree): 0.180601
Internal energy at 0 K (Hartree): -387.093651
Internal energy at 298.15 K (Hartree): -387.084112
Enthalpy at 298.15 K (Hartree): -387.083168
Free energy at 298.15 K (Hartree): -387.127976
Heat capacity at 298.15 K (cal/mol K): 35.757
Atomization energy at 0 K (kcal/mol): -2040.4208145801
Atomization energy at 298.15 K (kcal/mol): -2053.099633925
Atomization enthalpy at 298.15 K (kcal/mol): -2064.954533953
Atomization free energy at 298.15 K (kcal/mol): -1899.334201056