Molecule SMILES: CNc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.39698, 1.87595, 1.23935
Dipole moment mu (Debye): 4.4348
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 943.1439
Zero-point vibrational energy (Hartree): 0.120894
Internal energy at 0 K (Hartree): -392.14547
Internal energy at 298.15 K (Hartree): -392.137486
Enthalpy at 298.15 K (Hartree): -392.136542
Free energy at 298.15 K (Hartree): -392.178048
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1370.440750442
Atomization energy at 298.15 K (kcal/mol): -1378.760892273
Atomization enthalpy at 298.15 K (kcal/mol): -1387.05844378
Atomization free energy at 298.15 K (kcal/mol): -1269.527890607