Molecule SMILES: C1CC2CC3OC3C2O1
Rotational constants A, B, C (GHz): 2.87199, 1.78051, 1.51127
Dipole moment mu (Debye): 2.2049
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 943.5772
Zero-point vibrational energy (Hartree): 0.162697
Internal energy at 0 K (Hartree): -423.025128
Internal energy at 298.15 K (Hartree): -423.018166
Enthalpy at 298.15 K (Hartree): -423.017222
Free energy at 298.15 K (Hartree): -423.056688
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1861.0887825241
Atomization energy at 298.15 K (kcal/mol): -1873.6069595651
Atomization enthalpy at 298.15 K (kcal/mol): -1884.275867583
Atomization free energy at 298.15 K (kcal/mol): -1731.3820447151