Molecule SMILES: CC(=O)C12CC3C1CC23
Rotational constants A, B, C (GHz): 2.98708, 1.55707, 1.21001
Dipole moment mu (Debye): 2.5942
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1071.0501
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -385.835819
Internal energy at 298.15 K (Hartree): -385.827743
Enthalpy at 298.15 K (Hartree): -385.826799
Free energy at 298.15 K (Hartree): -385.869165
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1878.9715340061
Atomization energy at 298.15 K (kcal/mol): -1890.79129353
Atomization enthalpy at 298.15 K (kcal/mol): -1901.460201548
Atomization free energy at 298.15 K (kcal/mol): -1750.641550943