Molecule SMILES: NC1=CNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.26393, 1.41008, 0.98595
Dipole moment mu (Debye): 2.4747
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1115.2549
Zero-point vibrational energy (Hartree): 0.116089
Internal energy at 0 K (Hartree): -450.200187
Internal energy at 298.15 K (Hartree): -450.192412
Enthalpy at 298.15 K (Hartree): -450.191468
Free energy at 298.15 K (Hartree): -450.232251
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1513.199047942
Atomization energy at 298.15 K (kcal/mol): -1521.650966663
Atomization enthalpy at 298.15 K (kcal/mol): -1529.947890661
Atomization free energy at 298.15 K (kcal/mol): -1409.574094209