Molecule SMILES: C1C2=NCC(=O)N2C=N1
Rotational constants A, B, C (GHz): 3.2943, 1.71653, 1.14447
Dipole moment mu (Debye): 0.967
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 980.2908
Zero-point vibrational energy (Hartree): 0.10371
Internal energy at 0 K (Hartree): -432.922054
Internal energy at 298.15 K (Hartree): -432.91543
Enthalpy at 298.15 K (Hartree): -432.914486
Free energy at 298.15 K (Hartree): -432.953286
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1487.614878503
Atomization energy at 298.15 K (kcal/mol): -1495.901134848
Atomization enthalpy at 298.15 K (kcal/mol): -1503.605062841
Atomization free energy at 298.15 K (kcal/mol): -1390.461425087