Molecule SMILES: CC12OC1CC(O)C=C2
Rotational constants A, B, C (GHz): 3.44693, 1.2344, 1.03691
Dipole moment mu (Debye): 2.9206
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1189.1715
Zero-point vibrational energy (Hartree): 0.158667
Internal energy at 0 K (Hartree): -423.01872
Internal energy at 298.15 K (Hartree): -423.010172
Enthalpy at 298.15 K (Hartree): -423.009228
Free energy at 298.15 K (Hartree): -423.051635
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1857.067704852
Atomization energy at 298.15 K (kcal/mol): -1868.590652619
Atomization enthalpy at 298.15 K (kcal/mol): -1879.259560637
Atomization free energy at 298.15 K (kcal/mol): -1728.211241738