Molecule SMILES: c1c(nncn1)C(=O)N
Rotational constants A, B, C (GHz): 4.01413, 1.31346, 0.98964
Dipole moment mu (Debye): 1.3783
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1087.1557
Zero-point vibrational energy (Hartree): 0.091264
Internal energy at 0 K (Hartree): -448.969199
Internal energy at 298.15 K (Hartree): -448.96191
Enthalpy at 298.15 K (Hartree): -448.960966
Free energy at 298.15 K (Hartree): -449.001322
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1368.594618964
Atomization energy at 298.15 K (kcal/mol): -1375.574401571
Atomization enthalpy at 298.15 K (kcal/mol): -1382.685333559
Atomization free energy at 298.15 K (kcal/mol): -1278.3776500341