Molecule SMILES: CC1OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.68632, 2.09608, 1.83818
Dipole moment mu (Debye): 1.7113
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 806.7744
Zero-point vibrational energy (Hartree): 0.154877
Internal energy at 0 K (Hartree): -347.743054
Internal energy at 298.15 K (Hartree): -347.736353
Enthalpy at 298.15 K (Hartree): -347.735409
Free energy at 298.15 K (Hartree): -347.773509
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1724.608712569
Atomization energy at 298.15 K (kcal/mol): -1736.402116715
Atomization enthalpy at 298.15 K (kcal/mol): -1746.478656237
Atomization free energy at 298.15 K (kcal/mol): -1603.591719392