Molecule SMILES: c1nn2c(o1)nc(n2)N
Rotational constants A, B, C (GHz): 5.63821, 1.40843, 1.12797
Dipole moment mu (Debye): 1.4546
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 968.0146
Zero-point vibrational energy (Hartree): 0.081169
Internal energy at 0 K (Hartree): -464.982659
Internal energy at 298.15 K (Hartree): -464.976374
Enthalpy at 298.15 K (Hartree): -464.97543
Free energy at 298.15 K (Hartree): -465.013247
Heat capacity at 298.15 K (cal/mol K): 24.123
Atomization energy at 0 K (kcal/mol): -1228.43671876
Atomization energy at 298.15 K (kcal/mol): -1235.15734015
Atomization enthalpy at 298.15 K (kcal/mol): -1241.675276133
Atomization free energy at 298.15 K (kcal/mol): -1143.633897482