Molecule SMILES: CC(=N)OC1=NNN=N1
Rotational constants A, B, C (GHz): 5.0109, 1.01012, 1.00645
Dipole moment mu (Debye): 2.3988
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1196.6262
Zero-point vibrational energy (Hartree): 0.101569
Internal energy at 0 K (Hartree): -466.169945
Internal energy at 298.15 K (Hartree): -466.161988
Enthalpy at 298.15 K (Hartree): -466.161043
Free energy at 298.15 K (Hartree): -466.203832
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1345.61774942
Atomization energy at 298.15 K (kcal/mol): -1353.06628125
Atomization enthalpy at 298.15 K (kcal/mol): -1360.769581734
Atomization free energy at 298.15 K (kcal/mol): -1249.514118561