Molecule SMILES: CC1=CCC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.55987, 1.45424, 1.16099
Dipole moment mu (Debye): 2.7434
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1141.4026
Zero-point vibrational energy (Hartree): 0.157602
Internal energy at 0 K (Hartree): -423.076693
Internal energy at 298.15 K (Hartree): -423.067341
Enthalpy at 298.15 K (Hartree): -423.066396
Free energy at 298.15 K (Hartree): -423.110733
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -1893.446284109
Atomization energy at 298.15 K (kcal/mol): -1904.4647146401
Atomization enthalpy at 298.15 K (kcal/mol): -1915.132995149
Atomization free energy at 298.15 K (kcal/mol): -1765.2957686201