Molecule SMILES: Cc1c(c(nn1C)N)N
Rotational constants A, B, C (GHz): 2.37771, 1.58663, 0.96799
Dipole moment mu (Debye): 2.7128
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1221.6767
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -415.409472
Internal energy at 298.15 K (Hartree): -415.399341
Enthalpy at 298.15 K (Hartree): -415.398397
Free energy at 298.15 K (Hartree): -415.444522
Heat capacity at 298.15 K (cal/mol K): 36.142
Atomization energy at 0 K (kcal/mol): -1780.517881942
Atomization energy at 298.15 K (kcal/mol): -1791.046227944
Atomization enthalpy at 298.15 K (kcal/mol): -1801.715135962
Atomization free energy at 298.15 K (kcal/mol): -1652.280770211