Molecule SMILES: NC1=NNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.27355, 1.46143, 1.01114
Dipole moment mu (Debye): 2.0077
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1077.8779
Zero-point vibrational energy (Hartree): 0.104071
Internal energy at 0 K (Hartree): -466.236846
Internal energy at 298.15 K (Hartree): -466.229211
Enthalpy at 298.15 K (Hartree): -466.228266
Free energy at 298.15 K (Hartree): -466.268858
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1387.598729029
Atomization energy at 298.15 K (kcal/mol): -1395.249318757
Atomization enthalpy at 298.15 K (kcal/mol): -1402.952619241
Atomization free energy at 298.15 K (kcal/mol): -1290.318518795