Molecule SMILES: c1c(cncn1)C(=O)N
Rotational constants A, B, C (GHz): 3.98936, 1.24637, 0.96068
Dipole moment mu (Debye): 3.4121
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1132.6559
Zero-point vibrational energy (Hartree): 0.103906
Internal energy at 0 K (Hartree): -432.949853
Internal energy at 298.15 K (Hartree): -432.942485
Enthalpy at 298.15 K (Hartree): -432.941541
Free energy at 298.15 K (Hartree): -432.982172
Heat capacity at 298.15 K (cal/mol K): 27.238
Atomization energy at 0 K (kcal/mol): -1505.059001194
Atomization energy at 298.15 K (kcal/mol): -1512.878390843
Atomization enthalpy at 298.15 K (kcal/mol): -1520.582318836
Atomization free energy at 298.15 K (kcal/mol): -1408.587650061