Molecule SMILES: OCC1CCC2CCC12
Rotational constants A, B, C (GHz): 3.02131, 1.18488, 0.97768
Dipole moment mu (Debye): 1.234
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1292.4106
Zero-point vibrational energy (Hartree): 0.207926
Internal energy at 0 K (Hartree): -388.291522
Internal energy at 298.15 K (Hartree): -388.282766
Enthalpy at 298.15 K (Hartree): -388.281821
Free energy at 298.15 K (Hartree): -388.32513
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -2164.244028005
Atomization energy at 298.15 K (kcal/mol): -2179.1912923851
Atomization enthalpy at 298.15 K (kcal/mol): -2192.231556914
Atomization free energy at 298.15 K (kcal/mol): -2009.336528756