Molecule SMILES: OC1C2CCC11CCC21
Rotational constants A, B, C (GHz): 2.62089, 1.68328, 1.51417
Dipole moment mu (Debye): 1.5507
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1002.4411
Zero-point vibrational energy (Hartree): 0.185436
Internal energy at 0 K (Hartree): -387.040655
Internal energy at 298.15 K (Hartree): -387.033305
Enthalpy at 298.15 K (Hartree): -387.032361
Free energy at 298.15 K (Hartree): -387.071749
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -2007.1653476161
Atomization energy at 298.15 K (kcal/mol): -2021.2177841621
Atomization enthalpy at 298.15 K (kcal/mol): -2033.07268419
Atomization free energy at 298.15 K (kcal/mol): -1864.051252513