Molecule SMILES: COC1CC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.24983, 1.06509, 0.83925
Dipole moment mu (Debye): 3.5506
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1387.8299
Zero-point vibrational energy (Hartree): 0.157668
Internal energy at 0 K (Hartree): -423.059554
Internal energy at 298.15 K (Hartree): -423.050095
Enthalpy at 298.15 K (Hartree): -423.049151
Free energy at 298.15 K (Hartree): -423.094522
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1882.691407358
Atomization energy at 298.15 K (kcal/mol): -1893.642694426
Atomization enthalpy at 298.15 K (kcal/mol): -1904.311602444
Atomization free energy at 298.15 K (kcal/mol): -1755.1232202211