Molecule SMILES: CC(O)C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.04693, 1.28446, 1.24233
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1137.7957
Zero-point vibrational energy (Hartree): 0.182668
Internal energy at 0 K (Hartree): -387.056238
Internal energy at 298.15 K (Hartree): -387.047715
Enthalpy at 298.15 K (Hartree): -387.046771
Free energy at 298.15 K (Hartree): -387.089084
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -2016.9438203631
Atomization energy at 298.15 K (kcal/mol): -2030.260188852
Atomization enthalpy at 298.15 K (kcal/mol): -2042.11508888
Atomization free energy at 298.15 K (kcal/mol): -1874.929121028