Molecule SMILES: OC1CC2CCCCC12
Rotational constants A, B, C (GHz): 2.79104, 1.34159, 1.06954
Dipole moment mu (Debye): 1.6334
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1214.8571
Zero-point vibrational energy (Hartree): 0.208965
Internal energy at 0 K (Hartree): -388.300131
Internal energy at 298.15 K (Hartree): -388.291876
Enthalpy at 298.15 K (Hartree): -388.290931
Free energy at 298.15 K (Hartree): -388.332566
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -2169.6462529861
Atomization energy at 298.15 K (kcal/mol): -2184.907899375
Atomization enthalpy at 298.15 K (kcal/mol): -2197.948163904
Atomization free energy at 298.15 K (kcal/mol): -2014.00268568