Molecule SMILES: CNc1[nH]c(nn1)NC
Rotational constants A, B, C (GHz): 3.43745, 1.04724, 0.83885
Dipole moment mu (Debye): 5.2789
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1386.5386
Zero-point vibrational energy (Hartree): 0.149185
Internal energy at 0 K (Hartree): -431.451762
Internal energy at 298.15 K (Hartree): -431.442296
Enthalpy at 298.15 K (Hartree): -431.441351
Free energy at 298.15 K (Hartree): -431.487212
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -1658.451066208
Atomization energy at 298.15 K (kcal/mol): -1668.507525442
Atomization enthalpy at 298.15 K (kcal/mol): -1678.582809946
Atomization free energy at 298.15 K (kcal/mol): -1536.842332044