Molecule SMILES: c1noc2n1nc(n2)N
Rotational constants A, B, C (GHz): 5.63935, 1.38166, 1.11058
Dipole moment mu (Debye): 2.8235
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 978.1962
Zero-point vibrational energy (Hartree): 0.080823
Internal energy at 0 K (Hartree): -464.970692
Internal energy at 298.15 K (Hartree): -464.964397
Enthalpy at 298.15 K (Hartree): -464.963453
Free energy at 298.15 K (Hartree): -465.001245
Heat capacity at 298.15 K (cal/mol K): 24.352
Atomization energy at 0 K (kcal/mol): -1220.927318557
Atomization energy at 298.15 K (kcal/mol): -1227.641664857
Atomization enthalpy at 298.15 K (kcal/mol): -1234.15960084
Atomization free energy at 298.15 K (kcal/mol): -1136.102534464