Molecule SMILES: CCC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 3.97089, 0.93039, 0.83702
Dipole moment mu (Debye): 2.417
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1456.9191
Zero-point vibrational energy (Hartree): 0.182044
Internal energy at 0 K (Hartree): -387.129852
Internal energy at 298.15 K (Hartree): -387.120383
Enthalpy at 298.15 K (Hartree): -387.119439
Free energy at 298.15 K (Hartree): -387.165644
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -2063.1372678891
Atomization energy at 298.15 K (kcal/mol): -2075.860012864
Atomization enthalpy at 298.15 K (kcal/mol): -2087.714912892
Atomization free energy at 298.15 K (kcal/mol): -1922.971210068