Molecule SMILES: CC12CC3C1CC(=O)C23
Rotational constants A, B, C (GHz): 2.82307, 1.56173, 1.41359
Dipole moment mu (Debye): 3.1437
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1013.375
Zero-point vibrational energy (Hartree): 0.160296
Internal energy at 0 K (Hartree): -385.88431
Internal energy at 298.15 K (Hartree): -385.876895
Enthalpy at 298.15 K (Hartree): -385.875951
Free energy at 298.15 K (Hartree): -385.915921
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1909.4000729251
Atomization energy at 298.15 K (kcal/mol): -1921.6346158981
Atomization enthalpy at 298.15 K (kcal/mol): -1932.303523916
Atomization free energy at 298.15 K (kcal/mol): -1779.9813617471