Molecule SMILES: COC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.43562, 1.41929, 1.17972
Dipole moment mu (Debye): 2.1333
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1117.9155
Zero-point vibrational energy (Hartree): 0.146988
Internal energy at 0 K (Hartree): -439.085475
Internal energy at 298.15 K (Hartree): -439.076285
Enthalpy at 298.15 K (Hartree): -439.075341
Free energy at 298.15 K (Hartree): -439.120529
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1750.352896803
Atomization energy at 298.15 K (kcal/mol): -1760.5838035391
Atomization enthalpy at 298.15 K (kcal/mol): -1770.659715552
Atomization free energy at 298.15 K (kcal/mol): -1629.216049407