Molecule SMILES: CNc1cc(nn1C)N
Rotational constants A, B, C (GHz): 2.53632, 1.33752, 0.88781
Dipole moment mu (Debye): 3.1285
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1312.6063
Zero-point vibrational energy (Hartree): 0.160612
Internal energy at 0 K (Hartree): -415.400907
Internal energy at 298.15 K (Hartree): -415.391281
Enthalpy at 298.15 K (Hartree): -415.390337
Free energy at 298.15 K (Hartree): -415.435363
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -1775.143267357
Atomization energy at 298.15 K (kcal/mol): -1785.988505404
Atomization enthalpy at 298.15 K (kcal/mol): -1796.657413422
Atomization free energy at 298.15 K (kcal/mol): -1646.53341528