Molecule SMILES: OC1CC11CCC11CC1
Rotational constants A, B, C (GHz): 2.74969, 1.298, 1.11423
Dipole moment mu (Debye): 1.3969
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1194.9402
Zero-point vibrational energy (Hartree): 0.18125
Internal energy at 0 K (Hartree): -387.041168
Internal energy at 298.15 K (Hartree): -387.031964
Enthalpy at 298.15 K (Hartree): -387.031019
Free energy at 298.15 K (Hartree): -387.075542
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -2007.4872597331
Atomization energy at 298.15 K (kcal/mol): -2020.376294593
Atomization enthalpy at 298.15 K (kcal/mol): -2032.230567112
Atomization free energy at 298.15 K (kcal/mol): -1866.43139415