Molecule SMILES: C(=N)Nc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.26419, 1.39705, 0.98723
Dipole moment mu (Debye): 3.1414
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1117.5877
Zero-point vibrational energy (Hartree): 0.115913
Internal energy at 0 K (Hartree): -446.30736
Internal energy at 298.15 K (Hartree): -446.299518
Enthalpy at 298.15 K (Hartree): -446.298574
Free energy at 298.15 K (Hartree): -446.340107
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1419.57596016
Atomization energy at 298.15 K (kcal/mol): -1427.985208269
Atomization enthalpy at 298.15 K (kcal/mol): -1436.282132267
Atomization free energy at 298.15 K (kcal/mol): -1316.019404908