Molecule SMILES: COC1COC1C#N
Rotational constants A, B, C (GHz): 2.4889, 2.18315, 1.31522
Dipole moment mu (Debye): 4.4391
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 922.0849
Zero-point vibrational energy (Hartree): 0.117949
Internal energy at 0 K (Hartree): -399.770186
Internal energy at 298.15 K (Hartree): -399.762161
Enthalpy at 298.15 K (Hartree): -399.761217
Free energy at 298.15 K (Hartree): -399.803259
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1456.6968825641
Atomization energy at 298.15 K (kcal/mol): -1464.9925515441
Atomization enthalpy at 298.15 K (kcal/mol): -1473.290103051
Atomization free energy at 298.15 K (kcal/mol): -1356.8150200161