Molecule SMILES: C1C2CCCC22COC12
Rotational constants A, B, C (GHz): 3.09069, 1.56628, 1.23619
Dipole moment mu (Debye): 1.96
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1070.1062
Zero-point vibrational energy (Hartree): 0.185258
Internal energy at 0 K (Hartree): -387.071927
Internal energy at 298.15 K (Hartree): -387.064542
Enthalpy at 298.15 K (Hartree): -387.063598
Free energy at 298.15 K (Hartree): -387.103799
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -2026.7888090641
Atomization energy at 298.15 K (kcal/mol): -2040.8192827951
Atomization enthalpy at 298.15 K (kcal/mol): -2052.674182823
Atomization free energy at 298.15 K (kcal/mol): -1884.1629159631