Molecule SMILES: N=C1NC(NC=O)=NO1
Rotational constants A, B, C (GHz): 5.83407, 0.97093, 0.83745
Dipole moment mu (Debye): 5.7075
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1263.1408
Zero-point vibrational energy (Hartree): 0.089263
Internal energy at 0 K (Hartree): -486.06828
Internal energy at 298.15 K (Hartree): -486.060213
Enthalpy at 298.15 K (Hartree): -486.059269
Free energy at 298.15 K (Hartree): -486.102249
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1294.09298543
Atomization energy at 298.15 K (kcal/mol): -1300.583938526
Atomization enthalpy at 298.15 K (kcal/mol): -1307.694870514
Atomization free energy at 298.15 K (kcal/mol): -1204.778374442