Molecule SMILES: CC12C3CC1=CC(=O)C23
Rotational constants A, B, C (GHz): 2.82924, 1.6437, 1.38281
Dipole moment mu (Debye): 4.174
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 986.9751
Zero-point vibrational energy (Hartree): 0.135793
Internal energy at 0 K (Hartree): -384.622475
Internal energy at 298.15 K (Hartree): -384.615131
Enthalpy at 298.15 K (Hartree): -384.614187
Free energy at 298.15 K (Hartree): -384.654007
Heat capacity at 298.15 K (cal/mol K): 29.212
Atomization energy at 0 K (kcal/mol): -1745.4388738241
Atomization energy at 298.15 K (kcal/mol): -1755.9408644481
Atomization enthalpy at 298.15 K (kcal/mol): -1765.423780456
Atomization free energy at 298.15 K (kcal/mol): -1629.3415512071