Molecule SMILES: CCC1C2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.47789, 1.22552, 1.06064
Dipole moment mu (Debye): 3.1557
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1278.4321
Zero-point vibrational energy (Hartree): 0.181101
Internal energy at 0 K (Hartree): -387.095237
Internal energy at 298.15 K (Hartree): -387.085712
Enthalpy at 298.15 K (Hartree): -387.084768
Free energy at 298.15 K (Hartree): -387.129741
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -2041.4160438541
Atomization energy at 298.15 K (kcal/mol): -2054.1036483251
Atomization enthalpy at 298.15 K (kcal/mol): -2065.958548353
Atomization free energy at 298.15 K (kcal/mol): -1900.4417544411