Molecule SMILES: CC1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.8918, 1.21047, 1.06498
Dipole moment mu (Debye): 3.0487
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1126.443
Zero-point vibrational energy (Hartree): 0.153476
Internal energy at 0 K (Hartree): -347.830403
Internal energy at 298.15 K (Hartree): -347.822381
Enthalpy at 298.15 K (Hartree): -347.821437
Free energy at 298.15 K (Hartree): -347.863507
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1779.42099621
Atomization energy at 298.15 K (kcal/mol): -1790.3854609671
Atomization enthalpy at 298.15 K (kcal/mol): -1800.462000489
Atomization free energy at 298.15 K (kcal/mol): -1660.0662743741