Molecule SMILES: C1OC2C3COCC1C23
Rotational constants A, B, C (GHz): 2.51961, 2.06872, 1.64834
Dipole moment mu (Debye): 2.3755
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 903.7171
Zero-point vibrational energy (Hartree): 0.163008
Internal energy at 0 K (Hartree): -423.011798
Internal energy at 298.15 K (Hartree): -423.005087
Enthalpy at 298.15 K (Hartree): -423.004143
Free energy at 298.15 K (Hartree): -423.042713
Heat capacity at 298.15 K (cal/mol K): 27.552
Atomization energy at 0 K (kcal/mol): -1852.7240875541
Atomization energy at 298.15 K (kcal/mol): -1865.3997693541
Atomization enthalpy at 298.15 K (kcal/mol): -1876.068677372
Atomization free energy at 298.15 K (kcal/mol): -1722.61260644