Molecule SMILES: CC(=O)C1CC2CCC12
Rotational constants A, B, C (GHz): 3.04746, 1.20648, 1.15695
Dipole moment mu (Debye): 2.6203
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1198.8732
Zero-point vibrational energy (Hartree): 0.182115
Internal energy at 0 K (Hartree): -387.087533
Internal energy at 298.15 K (Hartree): -387.078588
Enthalpy at 298.15 K (Hartree): -387.077644
Free energy at 298.15 K (Hartree): -387.122335
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -2036.5817145181
Atomization energy at 298.15 K (kcal/mol): -2049.6332742091
Atomization enthalpy at 298.15 K (kcal/mol): -2061.488174237
Atomization free energy at 298.15 K (kcal/mol): -1895.794422787