Molecule SMILES: CC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.87076, 1.66987, 1.44818
Dipole moment mu (Debye): 2.737
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 928.9452
Zero-point vibrational energy (Hartree): 0.153563
Internal energy at 0 K (Hartree): -347.776311
Internal energy at 298.15 K (Hartree): -347.768596
Enthalpy at 298.15 K (Hartree): -347.767651
Free energy at 298.15 K (Hartree): -347.80969
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1745.4777793821
Atomization energy at 298.15 K (kcal/mol): -1756.634889402
Atomization enthalpy at 298.15 K (kcal/mol): -1766.710801415
Atomization free energy at 298.15 K (kcal/mol): -1626.295622521