Molecule SMILES: OC12CCCC1C1OC21
Rotational constants A, B, C (GHz): 2.37786, 1.89, 1.46875
Dipole moment mu (Debye): 1.0813
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 970.208
Zero-point vibrational energy (Hartree): 0.160322
Internal energy at 0 K (Hartree): -422.994815
Internal energy at 298.15 K (Hartree): -422.987363
Enthalpy at 298.15 K (Hartree): -422.986419
Free energy at 298.15 K (Hartree): -423.026277
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1842.0671022071
Atomization energy at 298.15 K (kcal/mol): -1854.2777998381
Atomization enthalpy at 298.15 K (kcal/mol): -1864.946707856
Atomization free energy at 298.15 K (kcal/mol): -1712.298868516