Molecule SMILES: NC1=C(N)OC(=N)N1
Rotational constants A, B, C (GHz): 3.59914, 1.88426, 1.24973
Dipole moment mu (Debye): 3.6793
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 912.1272
Zero-point vibrational energy (Hartree): 0.109143
Internal energy at 0 K (Hartree): -412.055091
Internal energy at 298.15 K (Hartree): -412.047561
Enthalpy at 298.15 K (Hartree): -412.046617
Free energy at 298.15 K (Hartree): -412.086404
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1325.998053026
Atomization energy at 298.15 K (kcal/mol): -1333.714531199
Atomization enthalpy at 298.15 K (kcal/mol): -1341.419086701
Atomization free energy at 298.15 K (kcal/mol): -1231.028958439