Molecule SMILES: N=C1CC2=C(O1)N=NN2
Rotational constants A, B, C (GHz): 5.11175, 1.34769, 1.07363
Dipole moment mu (Debye): 4.0456
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1015.2041
Zero-point vibrational energy (Hartree): 0.092327
Internal energy at 0 K (Hartree): -448.917799
Internal energy at 298.15 K (Hartree): -448.911422
Enthalpy at 298.15 K (Hartree): -448.910477
Free energy at 298.15 K (Hartree): -448.948741
Heat capacity at 298.15 K (cal/mol K): 24.499
Atomization energy at 0 K (kcal/mol): -1336.340656364
Atomization energy at 298.15 K (kcal/mol): -1343.892727179
Atomization enthalpy at 298.15 K (kcal/mol): -1351.003031658
Atomization free energy at 298.15 K (kcal/mol): -1245.382599305