Molecule SMILES: CNc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.27927, 1.91697, 1.29008
Dipole moment mu (Debye): 4.0992
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 925.3129
Zero-point vibrational energy (Hartree): 0.12111
Internal energy at 0 K (Hartree): -392.14398
Internal energy at 298.15 K (Hartree): -392.136198
Enthalpy at 298.15 K (Hartree): -392.135254
Free energy at 298.15 K (Hartree): -392.176473
Heat capacity at 298.15 K (cal/mol K): 28.11
Atomization energy at 0 K (kcal/mol): -1369.505762032
Atomization energy at 298.15 K (kcal/mol): -1377.952660681
Atomization enthalpy at 298.15 K (kcal/mol): -1386.250212188
Atomization free energy at 298.15 K (kcal/mol): -1268.539563932