Molecule SMILES: OC1C(O)C11CCC1=O
Rotational constants A, B, C (GHz): 2.66195, 1.23564, 1.17026
Dipole moment mu (Debye): 2.9136
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1133.0907
Zero-point vibrational energy (Hartree): 0.134124
Internal energy at 0 K (Hartree): -458.943027
Internal energy at 298.15 K (Hartree): -458.934259
Enthalpy at 298.15 K (Hartree): -458.933315
Free energy at 298.15 K (Hartree): -458.976719
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1673.236433266
Atomization energy at 298.15 K (kcal/mol): -1682.843596056
Atomization enthalpy at 298.15 K (kcal/mol): -1692.326512064
Atomization free energy at 298.15 K (kcal/mol): -1557.982482745