Molecule SMILES: CN=c1occ(o1)C#N
Rotational constants A, B, C (GHz): 6.56972, 0.92085, 0.8117
Dipole moment mu (Debye): 4.1031
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1321.4691
Zero-point vibrational energy (Hartree): 0.088643
Internal energy at 0 K (Hartree): -452.760892
Internal energy at 298.15 K (Hartree): -452.752783
Enthalpy at 298.15 K (Hartree): -452.751838
Free energy at 298.15 K (Hartree): -452.794428
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1398.7552115401
Atomization energy at 298.15 K (kcal/mol): -1405.221064276
Atomization enthalpy at 298.15 K (kcal/mol): -1412.331368755
Atomization free energy at 298.15 K (kcal/mol): -1309.785102993