Molecule SMILES: CCC1C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.33611, 1.41729, 1.16586
Dipole moment mu (Debye): 2.8394
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1156.8722
Zero-point vibrational energy (Hartree): 0.158057
Internal energy at 0 K (Hartree): -423.014988
Internal energy at 298.15 K (Hartree): -423.00603
Enthalpy at 298.15 K (Hartree): -423.005085
Free energy at 298.15 K (Hartree): -423.048728
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1854.7258412641
Atomization energy at 298.15 K (kcal/mol): -1865.9915103411
Atomization enthalpy at 298.15 K (kcal/mol): -1876.6597908501
Atomization free energy at 298.15 K (kcal/mol): -1726.387073075