Molecule SMILES: OCC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 3.87243, 1.131, 0.89998
Dipole moment mu (Debye): 4.692
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1223.3673
Zero-point vibrational energy (Hartree): 0.11398
Internal energy at 0 K (Hartree): -450.094172
Internal energy at 298.15 K (Hartree): -450.086184
Enthalpy at 298.15 K (Hartree): -450.08524
Free energy at 298.15 K (Hartree): -450.127368
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1446.6736813071
Atomization energy at 298.15 K (kcal/mol): -1454.991940611
Atomization enthalpy at 298.15 K (kcal/mol): -1463.288864609
Atomization free energy at 298.15 K (kcal/mol): -1343.759067762