Molecule SMILES: C1C2CCC3OCC12O3
Rotational constants A, B, C (GHz): 2.47912, 2.20911, 1.53985
Dipole moment mu (Debye): 1.5156
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 916.5152
Zero-point vibrational energy (Hartree): 0.162469
Internal energy at 0 K (Hartree): -423.012688
Internal energy at 298.15 K (Hartree): -423.00599
Enthalpy at 298.15 K (Hartree): -423.005046
Free energy at 298.15 K (Hartree): -423.043361
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1853.2825705641
Atomization energy at 298.15 K (kcal/mol): -1865.9664099811
Atomization enthalpy at 298.15 K (kcal/mol): -1876.635317999
Atomization free energy at 298.15 K (kcal/mol): -1723.0192322721