Molecule SMILES: N=C1C=NC=NNC1=O
Rotational constants A, B, C (GHz): 2.6247, 1.83815, 1.15588
Dipole moment mu (Debye): 2.6263
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0975
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 977.9219
Zero-point vibrational energy (Hartree): 0.091212
Internal energy at 0 K (Hartree): -448.918054
Internal energy at 298.15 K (Hartree): -448.910901
Enthalpy at 298.15 K (Hartree): -448.909957
Free energy at 298.15 K (Hartree): -448.950211
Heat capacity at 298.15 K (cal/mol K): 26.25
Atomization energy at 0 K (kcal/mol): -1336.500671159
Atomization energy at 298.15 K (kcal/mol): -1343.56579499
Atomization enthalpy at 298.15 K (kcal/mol): -1350.676726978
Atomization free energy at 298.15 K (kcal/mol): -1246.305037535