Molecule SMILES: CN=c1nc([nH]nn1)N
Rotational constants A, B, C (GHz): 3.92266, 1.21876, 0.94726
Dipole moment mu (Debye): 5.2383
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1194.6123
Zero-point vibrational energy (Hartree): 0.113327
Internal energy at 0 K (Hartree): -446.28087
Internal energy at 298.15 K (Hartree): -446.27257
Enthalpy at 298.15 K (Hartree): -446.271626
Free energy at 298.15 K (Hartree): -446.313922
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1402.95324675
Atomization energy at 298.15 K (kcal/mol): -1411.075095737
Atomization enthalpy at 298.15 K (kcal/mol): -1419.372019735
Atomization free energy at 298.15 K (kcal/mol): -1299.588081743