Molecule SMILES: OCC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 3.7882, 1.14421, 0.90795
Dipole moment mu (Debye): 2.0006
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1219.5008
Zero-point vibrational energy (Hartree): 0.11405
Internal energy at 0 K (Hartree): -450.097972
Internal energy at 298.15 K (Hartree): -450.09013
Enthalpy at 298.15 K (Hartree): -450.089186
Free energy at 298.15 K (Hartree): -450.130848
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1449.0582155071
Atomization energy at 298.15 K (kcal/mol): -1457.468091125
Atomization enthalpy at 298.15 K (kcal/mol): -1465.765015123
Atomization free energy at 298.15 K (kcal/mol): -1345.9427990821