Molecule SMILES: CC1=CCC(=O)CC1
Rotational constants A, B, C (GHz): 4.33687, 1.47843, 1.17932
Dipole moment mu (Debye): 2.953
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1032.914
Zero-point vibrational energy (Hartree): 0.154105
Internal energy at 0 K (Hartree): -347.850619
Internal energy at 298.15 K (Hartree): -347.842826
Enthalpy at 298.15 K (Hartree): -347.841882
Free energy at 298.15 K (Hartree): -347.882829
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1792.106718154
Atomization energy at 298.15 K (kcal/mol): -1803.2148824721
Atomization enthalpy at 298.15 K (kcal/mol): -1813.291421994
Atomization free energy at 298.15 K (kcal/mol): -1672.1910032721