Molecule SMILES: CNc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.49739, 1.88287, 1.23955
Dipole moment mu (Debye): 1.1769
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 939.1288
Zero-point vibrational energy (Hartree): 0.121232
Internal energy at 0 K (Hartree): -392.156299
Internal energy at 298.15 K (Hartree): -392.148186
Enthalpy at 298.15 K (Hartree): -392.147242
Free energy at 298.15 K (Hartree): -392.188833
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1377.236045403
Atomization energy at 298.15 K (kcal/mol): -1385.475238573
Atomization enthalpy at 298.15 K (kcal/mol): -1393.77279008
Atomization free energy at 298.15 K (kcal/mol): -1276.295575172