Molecule SMILES: CC12CC3C(O)C(C1)C23
Rotational constants A, B, C (GHz): 3.2135, 1.44152, 1.34244
Dipole moment mu (Debye): 1.7134
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1061.2448
Zero-point vibrational energy (Hartree): 0.183432
Internal energy at 0 K (Hartree): -387.056723
Internal energy at 298.15 K (Hartree): -387.048711
Enthalpy at 298.15 K (Hartree): -387.047767
Free energy at 298.15 K (Hartree): -387.088623
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -2017.248162228
Atomization energy at 298.15 K (kcal/mol): -2030.8851878161
Atomization enthalpy at 298.15 K (kcal/mol): -2042.740087844
Atomization free energy at 298.15 K (kcal/mol): -1874.639839379