Molecule SMILES: OC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.9371, 2.49047, 1.9077
Dipole moment mu (Debye): 0.7126
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 698.0848
Zero-point vibrational energy (Hartree): 0.107408
Internal energy at 0 K (Hartree): -382.479079
Internal energy at 298.15 K (Hartree): -382.473152
Enthalpy at 298.15 K (Hartree): -382.472208
Free energy at 298.15 K (Hartree): -382.5086
Heat capacity at 298.15 K (cal/mol K): 24.566
Atomization energy at 0 K (kcal/mol): -1422.9714113591
Atomization energy at 298.15 K (kcal/mol): -1431.695668986
Atomization enthalpy at 298.15 K (kcal/mol): -1439.400224488
Atomization free energy at 298.15 K (kcal/mol): -1327.8542246481