Molecule SMILES: NC(=N)C1=NOC(=N)O1
Rotational constants A, B, C (GHz): 4.43394, 1.15757, 0.91892
Dipole moment mu (Debye): 4.4539
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1172.6852
Zero-point vibrational energy (Hartree): 0.08943
Internal energy at 0 K (Hartree): -486.052033
Internal energy at 298.15 K (Hartree): -486.044263
Enthalpy at 298.15 K (Hartree): -486.043319
Free energy at 298.15 K (Hartree): -486.084787
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1283.897846707
Atomization energy at 298.15 K (kcal/mol): -1290.575169976
Atomization enthalpy at 298.15 K (kcal/mol): -1297.686101964
Atomization free energy at 298.15 K (kcal/mol): -1193.820812284