Molecule SMILES: CC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.72871, 2.06274, 1.64909
Dipole moment mu (Debye): 3.6273
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 757.8619
Zero-point vibrational energy (Hartree): 0.125647
Internal energy at 0 K (Hartree): -308.561152
Internal energy at 298.15 K (Hartree): -308.554569
Enthalpy at 298.15 K (Hartree): -308.553625
Free energy at 298.15 K (Hartree): -308.591899
Heat capacity at 298.15 K (cal/mol K): 24.414
Atomization energy at 0 K (kcal/mol): -1514.654241313
Atomization energy at 298.15 K (kcal/mol): -1523.8554057801
Atomization enthalpy at 298.15 K (kcal/mol): -1532.153584796
Atomization free energy at 298.15 K (kcal/mol): -1416.3185609411