Molecule SMILES: c1nncn1C(=O)C#N
Rotational constants A, B, C (GHz): 3.76466, 1.31014, 0.97191
Dipole moment mu (Debye): 1.4382
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.1227
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1069.5068
Zero-point vibrational energy (Hartree): 0.066852
Internal energy at 0 K (Hartree): -447.74963
Internal energy at 298.15 K (Hartree): -447.742545
Enthalpy at 298.15 K (Hartree): -447.741601
Free energy at 298.15 K (Hartree): -447.781952
Heat capacity at 298.15 K (cal/mol K): 24.577
Atomization energy at 0 K (kcal/mol): -1231.155715257
Atomization energy at 298.15 K (kcal/mol): -1236.486404212
Atomization enthalpy at 298.15 K (kcal/mol): -1242.41134419
Atomization free energy at 298.15 K (kcal/mol): -1154.43458239