Molecule SMILES: CC(=O)CC1CC(=O)C1
Rotational constants A, B, C (GHz): 4.77566, 0.76349, 0.70557
Dipole moment mu (Debye): 4.2489
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1594.3293
Zero-point vibrational energy (Hartree): 0.15572
Internal energy at 0 K (Hartree): -423.060207
Internal energy at 298.15 K (Hartree): -423.050512
Enthalpy at 298.15 K (Hartree): -423.049568
Free energy at 298.15 K (Hartree): -423.096515
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -1883.1011707351
Atomization energy at 298.15 K (kcal/mol): -1893.9043656791
Atomization enthalpy at 298.15 K (kcal/mol): -1904.573273697
Atomization free energy at 298.15 K (kcal/mol): -1756.373845658