Molecule SMILES: N=CNC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 5.89269, 0.99727, 0.85292
Dipole moment mu (Debye): 4.5372
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1252.4606
Zero-point vibrational energy (Hartree): 0.089532
Internal energy at 0 K (Hartree): -486.04465
Internal energy at 298.15 K (Hartree): -486.036913
Enthalpy at 298.15 K (Hartree): -486.035969
Free energy at 298.15 K (Hartree): -486.077566
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1279.26494776
Atomization energy at 298.15 K (kcal/mol): -1285.962978826
Atomization enthalpy at 298.15 K (kcal/mol): -1293.073910814
Atomization free energy at 298.15 K (kcal/mol): -1189.289569795