Molecule SMILES: OC12CC3CCC(C1)C23
Rotational constants A, B, C (GHz): 3.08541, 1.62628, 1.31783
Dipole moment mu (Debye): 1.178
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1030.9843
Zero-point vibrational energy (Hartree): 0.184765
Internal energy at 0 K (Hartree): -387.081212
Internal energy at 298.15 K (Hartree): -387.073601
Enthalpy at 298.15 K (Hartree): -387.072657
Free energy at 298.15 K (Hartree): -387.11299
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -2032.615230129
Atomization energy at 298.15 K (kcal/mol): -2046.5038868261
Atomization enthalpy at 298.15 K (kcal/mol): -2058.358786854
Atomization free energy at 298.15 K (kcal/mol): -1889.930351182