Molecule SMILES: OC1C2CC11CCCC21
Rotational constants A, B, C (GHz): 2.74286, 1.52295, 1.39694
Dipole moment mu (Debye): 1.443
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1051.6955
Zero-point vibrational energy (Hartree): 0.185169
Internal energy at 0 K (Hartree): -387.030226
Internal energy at 298.15 K (Hartree): -387.022602
Enthalpy at 298.15 K (Hartree): -387.021658
Free energy at 298.15 K (Hartree): -387.062009
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -2000.6210562551
Atomization energy at 298.15 K (kcal/mol): -2014.501555335
Atomization enthalpy at 298.15 K (kcal/mol): -2026.356455363
Atomization free energy at 298.15 K (kcal/mol): -1857.9393148531