Molecule SMILES: CC1OC2CC1CCO2
Rotational constants A, B, C (GHz): 2.41784, 1.74075, 1.5892
Dipole moment mu (Debye): 2.3288
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 993.4914
Zero-point vibrational energy (Hartree): 0.185904
Internal energy at 0 K (Hartree): -424.250574
Internal energy at 298.15 K (Hartree): -424.243089
Enthalpy at 298.15 K (Hartree): -424.242145
Free energy at 298.15 K (Hartree): -424.282002
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -2002.215556624
Atomization energy at 298.15 K (kcal/mol): -2016.1826519461
Atomization enthalpy at 298.15 K (kcal/mol): -2028.037551974
Atomization free energy at 298.15 K (kcal/mol): -1859.055025855