Molecule SMILES: N=C1OCC2=CN=NN12
Rotational constants A, B, C (GHz): 3.42804, 1.79621, 1.18749
Dipole moment mu (Debye): 5.6683
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 936.4561
Zero-point vibrational energy (Hartree): 0.092449
Internal energy at 0 K (Hartree): -448.925698
Internal energy at 298.15 K (Hartree): -448.919411
Enthalpy at 298.15 K (Hartree): -448.918467
Free energy at 298.15 K (Hartree): -448.956589
Heat capacity at 298.15 K (cal/mol K): 23.761
Atomization energy at 0 K (kcal/mol): -1341.2973499551
Atomization energy at 298.15 K (kcal/mol): -1348.90589658
Atomization enthalpy at 298.15 K (kcal/mol): -1356.016828568
Atomization free energy at 298.15 K (kcal/mol): -1250.307289937