Molecule SMILES: COC1(C)COC1C#N
Rotational constants A, B, C (GHz): 2.23727, 1.45033, 1.13056
Dipole moment mu (Debye): 5.3703
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1152.8029
Zero-point vibrational energy (Hartree): 0.145312
Internal energy at 0 K (Hartree): -439.061906
Internal energy at 298.15 K (Hartree): -439.052422
Enthalpy at 298.15 K (Hartree): -439.051477
Free energy at 298.15 K (Hartree): -439.096505
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1735.5631371821
Atomization energy at 298.15 K (kcal/mol): -1745.6095562721
Atomization enthalpy at 298.15 K (kcal/mol): -1755.684840776
Atomization free energy at 298.15 K (kcal/mol): -1614.1407731911