Molecule SMILES: OC(C#N)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.37143, 1.20295, 0.91641
Dipole moment mu (Debye): 5.0325
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1177.0143
Zero-point vibrational energy (Hartree): 0.102796
Internal energy at 0 K (Hartree): -432.885644
Internal energy at 298.15 K (Hartree): -432.877702
Enthalpy at 298.15 K (Hartree): -432.876758
Free energy at 298.15 K (Hartree): -432.919603
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1464.7672758131
Atomization energy at 298.15 K (kcal/mol): -1472.226475296
Atomization enthalpy at 298.15 K (kcal/mol): -1479.930403289
Atomization free energy at 298.15 K (kcal/mol): -1369.32503944