Molecule SMILES: CC12CC3(O)C1C2C3O
Rotational constants A, B, C (GHz): 2.98601, 1.48664, 1.17686
Dipole moment mu (Debye): 3.019
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1089.1533
Zero-point vibrational energy (Hartree): 0.157949
Internal energy at 0 K (Hartree): -422.97425
Internal energy at 298.15 K (Hartree): -422.965745
Enthalpy at 298.15 K (Hartree): -422.964801
Free energy at 298.15 K (Hartree): -423.006537
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1829.1623796221
Atomization energy at 298.15 K (kcal/mol): -1840.7123102761
Atomization enthalpy at 298.15 K (kcal/mol): -1851.3812182941
Atomization free energy at 298.15 K (kcal/mol): -1699.911840856