Molecule SMILES: CN=c1oc(no1)C#N
Rotational constants A, B, C (GHz): 6.86519, 0.92996, 0.82319
Dipole moment mu (Debye): 2.5232
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1293.4979
Zero-point vibrational energy (Hartree): 0.076343
Internal energy at 0 K (Hartree): -468.779706
Internal energy at 298.15 K (Hartree): -468.771671
Enthalpy at 298.15 K (Hartree): -468.770727
Free energy at 298.15 K (Hartree): -468.813343
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1261.956994522
Atomization energy at 298.15 K (kcal/mol): -1267.5801026711
Atomization enthalpy at 298.15 K (kcal/mol): -1274.0980386541
Atomization free energy at 298.15 K (kcal/mol): -1179.427638351