Molecule SMILES: C1C2C3OC4C1C2OC34
Rotational constants A, B, C (GHz): 2.66739, 2.58908, 2.01333
Dipole moment mu (Debye): 0.7997
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 768.5953
Zero-point vibrational energy (Hartree): 0.14071
Internal energy at 0 K (Hartree): -421.796169
Internal energy at 298.15 K (Hartree): -421.791003
Enthalpy at 298.15 K (Hartree): -421.790059
Free energy at 298.15 K (Hartree): -421.825391
Heat capacity at 298.15 K (cal/mol K): 23.565
Atomization energy at 0 K (kcal/mol): -1717.7575693071
Atomization energy at 298.15 K (kcal/mol): -1729.625647024
Atomization enthalpy at 298.15 K (kcal/mol): -1739.108563032
Atomization free energy at 298.15 K (kcal/mol): -1599.9546772281