Molecule SMILES: CC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.87253, 2.19651, 2.1694
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 750.3562
Zero-point vibrational energy (Hartree): 0.156161
Internal energy at 0 K (Hartree): -347.813507
Internal energy at 298.15 K (Hartree): -347.807288
Enthalpy at 298.15 K (Hartree): -347.806344
Free energy at 298.15 K (Hartree): -347.843285
Heat capacity at 298.15 K (cal/mol K): 26.307
Atomization energy at 0 K (kcal/mol): -1768.8186041461
Atomization energy at 298.15 K (kcal/mol): -1780.9144676301
Atomization enthalpy at 298.15 K (kcal/mol): -1790.991007152
Atomization free energy at 298.15 K (kcal/mol): -1647.376787376