Molecule SMILES: CC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 5.79053, 2.0254, 1.54316
Dipole moment mu (Debye): 4.111
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 786.6695
Zero-point vibrational energy (Hartree): 0.125301
Internal energy at 0 K (Hartree): -308.569875
Internal energy at 298.15 K (Hartree): -308.563072
Enthalpy at 298.15 K (Hartree): -308.562127
Free energy at 298.15 K (Hartree): -308.600747
Heat capacity at 298.15 K (cal/mol K): 24.748
Atomization energy at 0 K (kcal/mol): -1520.1280023201
Atomization energy at 298.15 K (kcal/mol): -1529.191114807
Atomization enthalpy at 298.15 K (kcal/mol): -1537.488666314
Atomization free energy at 298.15 K (kcal/mol): -1421.8707605731