Molecule SMILES: c1ncn(n1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.83682, 1.33671, 0.99134
Dipole moment mu (Debye): 2.4105
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.3123
LUMO energy (Hartree): -0.1153
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1056.9627
Zero-point vibrational energy (Hartree): 0.067487
Internal energy at 0 K (Hartree): -447.761578
Internal energy at 298.15 K (Hartree): -447.754574
Enthalpy at 298.15 K (Hartree): -447.75363
Free energy at 298.15 K (Hartree): -447.79381
Heat capacity at 298.15 K (cal/mol K): 24.185
Atomization energy at 0 K (kcal/mol): -1238.653192789
Atomization energy at 298.15 K (kcal/mol): -1244.034709973
Atomization enthalpy at 298.15 K (kcal/mol): -1249.959649951
Atomization free energy at 298.15 K (kcal/mol): -1161.8755841121