Molecule SMILES: c1nnn(n1)C(=O)N
Rotational constants A, B, C (GHz): 5.39898, 1.79903, 1.34939
Dipole moment mu (Debye): 2.2919
Isotropic polarizability alpha (Bohr^3): 53.36
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 810.8802
Zero-point vibrational energy (Hartree): 0.073841
Internal energy at 0 K (Hartree): -426.913885
Internal energy at 298.15 K (Hartree): -426.907332
Enthalpy at 298.15 K (Hartree): -426.906388
Free energy at 298.15 K (Hartree): -426.945111
Heat capacity at 298.15 K (cal/mol K): 22.932
Atomization energy at 0 K (kcal/mol): -1089.128465742
Atomization energy at 298.15 K (kcal/mol): -1094.791734467
Atomization enthalpy at 298.15 K (kcal/mol): -1100.717301954
Atomization free energy at 298.15 K (kcal/mol): -1013.853113611