Molecule SMILES: c1c(cn2c1NCC2)N
Rotational constants A, B, C (GHz): 4.73782, 1.20781, 0.98173
Dipole moment mu (Debye): 2.6268
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1538
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1187.4036
Zero-point vibrational energy (Hartree): 0.151565
Internal energy at 0 K (Hartree): -398.15133
Internal energy at 298.15 K (Hartree): -398.14349
Enthalpy at 298.15 K (Hartree): -398.142546
Free energy at 298.15 K (Hartree): -398.18337
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1767.478244922
Atomization energy at 298.15 K (kcal/mol): -1778.556288808
Atomization enthalpy at 298.15 K (kcal/mol): -1788.632200821
Atomization free energy at 298.15 K (kcal/mol): -1644.345918906