Molecule SMILES: N=C1CC2=C(NN=C2)O1
Rotational constants A, B, C (GHz): 5.03753, 1.32179, 1.05387
Dipole moment mu (Debye): 0.9903
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1046.6716
Zero-point vibrational energy (Hartree): 0.10445
Internal energy at 0 K (Hartree): -432.885371
Internal energy at 298.15 K (Hartree): -432.878786
Enthalpy at 298.15 K (Hartree): -432.877842
Free energy at 298.15 K (Hartree): -432.916426
Heat capacity at 298.15 K (cal/mol K): 25.636
Atomization energy at 0 K (kcal/mol): -1464.595965856
Atomization energy at 298.15 K (kcal/mol): -1472.906695052
Atomization enthalpy at 298.15 K (kcal/mol): -1480.610623045
Atomization free energy at 298.15 K (kcal/mol): -1367.331443347