Molecule SMILES: CC1CC(CC=O)C1=O
Rotational constants A, B, C (GHz): 3.84666, 0.87343, 0.76043
Dipole moment mu (Debye): 4.0797
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1498.423
Zero-point vibrational energy (Hartree): 0.156609
Internal energy at 0 K (Hartree): -423.04919
Internal energy at 298.15 K (Hartree): -423.039536
Enthalpy at 298.15 K (Hartree): -423.038592
Free energy at 298.15 K (Hartree): -423.084829
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1876.1879040821
Atomization energy at 298.15 K (kcal/mol): -1887.0168268951
Atomization enthalpy at 298.15 K (kcal/mol): -1897.685734913
Atomization free energy at 298.15 K (kcal/mol): -1749.0407754841