Molecule SMILES: CC1(O)C2CC1C=C2
Rotational constants A, B, C (GHz): 3.40076, 2.28715, 1.87835
Dipole moment mu (Debye): 1.2847
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 789.1559
Zero-point vibrational energy (Hartree): 0.154548
Internal energy at 0 K (Hartree): -347.773434
Internal energy at 298.15 K (Hartree): -347.766535
Enthalpy at 298.15 K (Hartree): -347.765591
Free energy at 298.15 K (Hartree): -347.803839
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1743.672435989
Atomization energy at 298.15 K (kcal/mol): -1755.341593353
Atomization enthalpy at 298.15 K (kcal/mol): -1765.418132875
Atomization free energy at 298.15 K (kcal/mol): -1622.624067362