Molecule SMILES: c1c2c(nc([nH]2)N)n[nH]1
Rotational constants A, B, C (GHz): 5.3881, 1.3214, 1.06333
Dipole moment mu (Debye): 4.9265
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1042.0706
Zero-point vibrational energy (Hartree): 0.105648
Internal energy at 0 K (Hartree): -429.07621
Internal energy at 298.15 K (Hartree): -429.069295
Enthalpy at 298.15 K (Hartree): -429.068351
Free energy at 298.15 K (Hartree): -429.1071
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1423.474046068
Atomization energy at 298.15 K (kcal/mol): -1431.577069785
Atomization enthalpy at 298.15 K (kcal/mol): -1439.280997778
Atomization free energy at 298.15 K (kcal/mol): -1325.745794408