Molecule SMILES: OCC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 2.97529, 1.39548, 0.95552
Dipole moment mu (Debye): 3.6599
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1139.4135
Zero-point vibrational energy (Hartree): 0.101647
Internal energy at 0 K (Hartree): -466.151378
Internal energy at 298.15 K (Hartree): -466.143616
Enthalpy at 298.15 K (Hartree): -466.142672
Free energy at 298.15 K (Hartree): -466.184201
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1333.966789817
Atomization energy at 298.15 K (kcal/mol): -1341.537685902
Atomization enthalpy at 298.15 K (kcal/mol): -1349.241613895
Atomization free energy at 298.15 K (kcal/mol): -1237.195489382