Molecule SMILES: CC1=CCC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.2079, 1.21721, 0.96888
Dipole moment mu (Debye): 2.705
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1242.8024
Zero-point vibrational energy (Hartree): 0.15923
Internal energy at 0 K (Hartree): -385.932423
Internal energy at 298.15 K (Hartree): -385.923917
Enthalpy at 298.15 K (Hartree): -385.922973
Free energy at 298.15 K (Hartree): -385.965643
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1939.591413442
Atomization energy at 298.15 K (kcal/mol): -1951.1413440961
Atomization enthalpy at 298.15 K (kcal/mol): -1961.810252114
Atomization free energy at 298.15 K (kcal/mol): -1811.1823642451