Molecule SMILES: CN=c1[nH]c(no1)C#N
Rotational constants A, B, C (GHz): 6.91945, 0.90593, 0.8051
Dipole moment mu (Debye): 2.3603
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1328.0406
Zero-point vibrational energy (Hartree): 0.088721
Internal energy at 0 K (Hartree): -448.913174
Internal energy at 298.15 K (Hartree): -448.904759
Enthalpy at 298.15 K (Hartree): -448.903814
Free energy at 298.15 K (Hartree): -448.947347
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1333.438427239
Atomization energy at 298.15 K (kcal/mol): -1339.711634712
Atomization enthalpy at 298.15 K (kcal/mol): -1346.821939191
Atomization free energy at 298.15 K (kcal/mol): -1244.507851759