Molecule SMILES: CC1C(C)C11CCC1=O
Rotational constants A, B, C (GHz): 2.39626, 1.20127, 1.18162
Dipole moment mu (Debye): 3.0545
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1238.4649
Zero-point vibrational energy (Hartree): 0.180818
Internal energy at 0 K (Hartree): -387.099492
Internal energy at 298.15 K (Hartree): -387.089842
Enthalpy at 298.15 K (Hartree): -387.088898
Free energy at 298.15 K (Hartree): -387.134033
Heat capacity at 298.15 K (cal/mol K): 35.621
Atomization energy at 0 K (kcal/mol): -2044.0860946491
Atomization energy at 298.15 K (kcal/mol): -2056.6952604951
Atomization enthalpy at 298.15 K (kcal/mol): -2068.550160523
Atomization free energy at 298.15 K (kcal/mol): -1903.1350230691