Molecule SMILES: C1OC11CC2CCC1O2
Rotational constants A, B, C (GHz): 3.21975, 1.52359, 1.41869
Dipole moment mu (Debye): 2.8481
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 992.6798
Zero-point vibrational energy (Hartree): 0.161817
Internal energy at 0 K (Hartree): -423.019401
Internal energy at 298.15 K (Hartree): -423.012415
Enthalpy at 298.15 K (Hartree): -423.011471
Free energy at 298.15 K (Hartree): -423.050714
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1857.4950384811
Atomization energy at 298.15 K (kcal/mol): -1869.998155306
Atomization enthalpy at 298.15 K (kcal/mol): -1880.667063324
Atomization free energy at 298.15 K (kcal/mol): -1727.6333059491