Molecule SMILES: OC12CC3C1CCC23
Rotational constants A, B, C (GHz): 3.22612, 2.37658, 1.98252
Dipole moment mu (Debye): 1.2312
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 774.3151
Zero-point vibrational energy (Hartree): 0.156118
Internal energy at 0 K (Hartree): -347.774976
Internal energy at 298.15 K (Hartree): -347.768513
Enthalpy at 298.15 K (Hartree): -347.767569
Free energy at 298.15 K (Hartree): -347.805104
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1744.640054867
Atomization energy at 298.15 K (kcal/mol): -1756.582806155
Atomization enthalpy at 298.15 K (kcal/mol): -1766.659345677
Atomization free energy at 298.15 K (kcal/mol): -1623.417866247