Molecule SMILES: c1cn(cn1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.69485, 1.32063, 0.97289
Dipole moment mu (Debye): 2.1276
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1086.6747
Zero-point vibrational energy (Hartree): 0.079096
Internal energy at 0 K (Hartree): -431.719798
Internal energy at 298.15 K (Hartree): -431.71264
Enthalpy at 298.15 K (Hartree): -431.711696
Free energy at 298.15 K (Hartree): -431.752055
Heat capacity at 298.15 K (cal/mol K): 25.424
Atomization energy at 0 K (kcal/mol): -1361.040038113
Atomization energy at 298.15 K (kcal/mol): -1367.2140991641
Atomization enthalpy at 298.15 K (kcal/mol): -1373.732035147
Atomization free energy at 298.15 K (kcal/mol): -1277.900743194