Molecule SMILES: CCC1=CCC2C(O)C12
Rotational constants A, B, C (GHz): 2.78986, 1.2067, 1.09539
Dipole moment mu (Debye): 1.716
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1244.6807
Zero-point vibrational energy (Hartree): 0.182923
Internal energy at 0 K (Hartree): -387.091263
Internal energy at 298.15 K (Hartree): -387.082444
Enthalpy at 298.15 K (Hartree): -387.0815
Free energy at 298.15 K (Hartree): -387.124848
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -2038.9223230881
Atomization energy at 298.15 K (kcal/mol): -2052.0529489131
Atomization enthalpy at 298.15 K (kcal/mol): -2063.907848941
Atomization free energy at 298.15 K (kcal/mol): -1897.3713529041