Molecule SMILES: CNC(=O)n1ncnn1
Rotational constants A, B, C (GHz): 4.56837, 1.14365, 0.92
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1196.7866
Zero-point vibrational energy (Hartree): 0.102246
Internal energy at 0 K (Hartree): -466.198496
Internal energy at 298.15 K (Hartree): -466.190432
Enthalpy at 298.15 K (Hartree): -466.189488
Free energy at 298.15 K (Hartree): -466.232337
Heat capacity at 298.15 K (cal/mol K): 27.398
Atomization energy at 0 K (kcal/mol): -1363.533758879
Atomization energy at 298.15 K (kcal/mol): -1370.915147246
Atomization enthalpy at 298.15 K (kcal/mol): -1378.619075239
Atomization free energy at 298.15 K (kcal/mol): -1267.401262606