Molecule SMILES: COC1COC1CO
Rotational constants A, B, C (GHz): 3.77082, 1.35111, 1.09102
Dipole moment mu (Debye): 3.477
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1103.677
Zero-point vibrational energy (Hartree): 0.15268
Internal energy at 0 K (Hartree): -422.035008
Internal energy at 298.15 K (Hartree): -422.026279
Enthalpy at 298.15 K (Hartree): -422.025335
Free energy at 298.15 K (Hartree): -422.069003
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1634.4607696291
Atomization energy at 298.15 K (kcal/mol): -1644.980330505
Atomization enthalpy at 298.15 K (kcal/mol): -1655.056870027
Atomization free energy at 298.15 K (kcal/mol): -1515.153110968