Molecule SMILES: OC1C(O)C11OCC=C1
Rotational constants A, B, C (GHz): 3.08443, 1.29242, 1.2525
Dipole moment mu (Debye): 3.0028
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1074.5935
Zero-point vibrational energy (Hartree): 0.135276
Internal energy at 0 K (Hartree): -458.92866
Internal energy at 298.15 K (Hartree): -458.92055
Enthalpy at 298.15 K (Hartree): -458.919606
Free energy at 298.15 K (Hartree): -458.961283
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1664.221011463
Atomization energy at 298.15 K (kcal/mol): -1674.241075175
Atomization enthalpy at 298.15 K (kcal/mol): -1683.723991183
Atomization free energy at 298.15 K (kcal/mol): -1548.296253821