Molecule SMILES: c1coc(n1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.85014, 1.27446, 0.95751
Dipole moment mu (Debye): 5.4926
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.1172
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1095.407
Zero-point vibrational energy (Hartree): 0.066587
Internal energy at 0 K (Hartree): -451.584697
Internal energy at 298.15 K (Hartree): -451.577595
Enthalpy at 298.15 K (Hartree): -451.576651
Free energy at 298.15 K (Hartree): -451.617067
Heat capacity at 298.15 K (cal/mol K): 24.626
Atomization energy at 0 K (kcal/mol): -1288.533883199
Atomization energy at 298.15 K (kcal/mol): -1293.85453201
Atomization enthalpy at 298.15 K (kcal/mol): -1299.7794719881
Atomization free energy at 298.15 K (kcal/mol): -1212.2030609301