Molecule SMILES: C(C1CO1)N1N=NN=N1
Rotational constants A, B, C (GHz): 5.21729, 0.96938, 0.92601
Dipole moment mu (Debye): 5.8713
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2978
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1229.1451
Zero-point vibrational energy (Hartree): 0.101285
Internal energy at 0 K (Hartree): -466.10014
Internal energy at 298.15 K (Hartree): -466.0927
Enthalpy at 298.15 K (Hartree): -466.091756
Free energy at 298.15 K (Hartree): -466.13408
Heat capacity at 298.15 K (cal/mol K): 25.56
Atomization energy at 0 K (kcal/mol): -1301.814483675
Atomization energy at 298.15 K (kcal/mol): -1309.587437658
Atomization enthalpy at 298.15 K (kcal/mol): -1317.291365651
Atomization free energy at 298.15 K (kcal/mol): -1205.744110793