Molecule SMILES: OC1C2CCC3OC3C12
Rotational constants A, B, C (GHz): 2.55453, 1.77691, 1.48054
Dipole moment mu (Debye): 3.0867
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 967.7549
Zero-point vibrational energy (Hartree): 0.162043
Internal energy at 0 K (Hartree): -423.004454
Internal energy at 298.15 K (Hartree): -422.997312
Enthalpy at 298.15 K (Hartree): -422.996368
Free energy at 298.15 K (Hartree): -423.035648
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1848.1156614581
Atomization energy at 298.15 K (kcal/mol): -1860.5208868791
Atomization enthalpy at 298.15 K (kcal/mol): -1871.189794897
Atomization free energy at 298.15 K (kcal/mol): -1718.179255355