Molecule SMILES: CC12CC3(O)CC1C23O
Rotational constants A, B, C (GHz): 2.48698, 1.58135, 1.39782
Dipole moment mu (Debye): 1.571
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1038.1474
Zero-point vibrational energy (Hartree): 0.157578
Internal energy at 0 K (Hartree): -422.972528
Internal energy at 298.15 K (Hartree): -422.963728
Enthalpy at 298.15 K (Hartree): -422.962783
Free energy at 298.15 K (Hartree): -423.005219
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1828.0818091241
Atomization energy at 298.15 K (kcal/mol): -1839.446624623
Atomization enthalpy at 298.15 K (kcal/mol): -1850.114905132
Atomization free energy at 298.15 K (kcal/mol): -1699.084783994