Molecule SMILES: C1CC2OC2C2OC2C1
Rotational constants A, B, C (GHz): 2.41031, 1.92281, 1.34395
Dipole moment mu (Debye): 3.0351
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 993.598
Zero-point vibrational energy (Hartree): 0.161512
Internal energy at 0 K (Hartree): -422.992371
Internal energy at 298.15 K (Hartree): -422.985065
Enthalpy at 298.15 K (Hartree): -422.98412
Free energy at 298.15 K (Hartree): -423.023884
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1840.5334702111
Atomization energy at 298.15 K (kcal/mol): -1852.8357841561
Atomization enthalpy at 298.15 K (kcal/mol): -1863.504064665
Atomization free energy at 298.15 K (kcal/mol): -1710.797239479