Molecule SMILES: OC(C#N)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.44326, 1.20817, 0.93132
Dipole moment mu (Debye): 4.7793
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1166.7454
Zero-point vibrational energy (Hartree): 0.102734
Internal energy at 0 K (Hartree): -432.903396
Internal energy at 298.15 K (Hartree): -432.895483
Enthalpy at 298.15 K (Hartree): -432.894539
Free energy at 298.15 K (Hartree): -432.936808
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1475.906815581
Atomization energy at 298.15 K (kcal/mol): -1483.384212825
Atomization enthalpy at 298.15 K (kcal/mol): -1491.088140818
Atomization free energy at 298.15 K (kcal/mol): -1380.121331785