Molecule SMILES: C1OC11CCC2CC1O2
Rotational constants A, B, C (GHz): 3.05717, 1.59145, 1.38269
Dipole moment mu (Debye): 0.6421
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 996.437
Zero-point vibrational energy (Hartree): 0.161241
Internal energy at 0 K (Hartree): -422.995466
Internal energy at 298.15 K (Hartree): -422.988285
Enthalpy at 298.15 K (Hartree): -422.987341
Free energy at 298.15 K (Hartree): -423.026974
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1842.4756105661
Atomization energy at 298.15 K (kcal/mol): -1854.8563631361
Atomization enthalpy at 298.15 K (kcal/mol): -1865.525271154
Atomization free energy at 298.15 K (kcal/mol): -1712.7362422891