Molecule SMILES: COc1c(nc(o1)N)N
Rotational constants A, B, C (GHz): 2.47234, 1.42941, 0.9468
Dipole moment mu (Debye): 1.7485
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1211.3512
Zero-point vibrational energy (Hartree): 0.124711
Internal energy at 0 K (Hartree): -471.220473
Internal energy at 298.15 K (Hartree): -471.211404
Enthalpy at 298.15 K (Hartree): -471.21046
Free energy at 298.15 K (Hartree): -471.254285
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1537.8570140971
Atomization energy at 298.15 K (kcal/mol): -1546.3854889161
Atomization enthalpy at 298.15 K (kcal/mol): -1555.2754089191
Atomization free energy at 298.15 K (kcal/mol): -1428.6955484571