Molecule SMILES: C1OC1C1=CN=NN=N1
Rotational constants A, B, C (GHz): 4.77089, 1.17482, 1.00608
Dipole moment mu (Debye): 4.5566
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1099.8906
Zero-point vibrational energy (Hartree): 0.088666
Internal energy at 0 K (Hartree): -448.839239
Internal energy at 298.15 K (Hartree): -448.832157
Enthalpy at 298.15 K (Hartree): -448.831213
Free energy at 298.15 K (Hartree): -448.871499
Heat capacity at 298.15 K (cal/mol K): 25.321
Atomization energy at 0 K (kcal/mol): -1287.0435493241
Atomization energy at 298.15 K (kcal/mol): -1294.153226294
Atomization enthalpy at 298.15 K (kcal/mol): -1301.264158282
Atomization free energy at 298.15 K (kcal/mol): -1196.9125491271