Molecule SMILES: C1C2CCCC3OCC123
Rotational constants A, B, C (GHz): 2.30972, 1.93393, 1.30232
Dipole moment mu (Debye): 1.6628
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1045.1826
Zero-point vibrational energy (Hartree): 0.185391
Internal energy at 0 K (Hartree): -387.074407
Internal energy at 298.15 K (Hartree): -387.066953
Enthalpy at 298.15 K (Hartree): -387.066009
Free energy at 298.15 K (Hartree): -387.106001
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -2028.3450313841
Atomization energy at 298.15 K (kcal/mol): -2042.3322069941
Atomization enthalpy at 298.15 K (kcal/mol): -2054.187107022
Atomization free energy at 298.15 K (kcal/mol): -1885.5446907811