Molecule SMILES: CN1N=CC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.28515, 1.45954, 1.01697
Dipole moment mu (Debye): 1.6422
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1098.5733
Zero-point vibrational energy (Hartree): 0.114496
Internal energy at 0 K (Hartree): -450.161843
Internal energy at 298.15 K (Hartree): -450.154
Enthalpy at 298.15 K (Hartree): -450.153056
Free energy at 298.15 K (Hartree): -450.194391
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1489.137842846
Atomization energy at 298.15 K (kcal/mol): -1497.547090955
Atomization enthalpy at 298.15 K (kcal/mol): -1505.844014953
Atomization free energy at 298.15 K (kcal/mol): -1385.816603469