Molecule SMILES: CC1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.33063, 1.75461, 1.2339
Dipole moment mu (Debye): 2.749
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 995.112
Zero-point vibrational energy (Hartree): 0.154256
Internal energy at 0 K (Hartree): -347.845634
Internal energy at 298.15 K (Hartree): -347.837952
Enthalpy at 298.15 K (Hartree): -347.837008
Free energy at 298.15 K (Hartree): -347.877747
Heat capacity at 298.15 K (cal/mol K): 29.196
Atomization energy at 0 K (kcal/mol): -1788.9785857891
Atomization energy at 298.15 K (kcal/mol): -1800.156403606
Atomization enthalpy at 298.15 K (kcal/mol): -1810.232943128
Atomization free energy at 298.15 K (kcal/mol): -1669.002002534