Molecule SMILES: NC1=NC(OC=N)=NO1
Rotational constants A, B, C (GHz): 7.37773, 0.87894, 0.78754
Dipole moment mu (Debye): 3.973
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1345.4377
Zero-point vibrational energy (Hartree): 0.089813
Internal energy at 0 K (Hartree): -486.064322
Internal energy at 298.15 K (Hartree): -486.056397
Enthalpy at 298.15 K (Hartree): -486.055452
Free energy at 298.15 K (Hartree): -486.097567
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1291.609304808
Atomization energy at 298.15 K (kcal/mol): -1298.189364182
Atomization enthalpy at 298.15 K (kcal/mol): -1305.299668661
Atomization free energy at 298.15 K (kcal/mol): -1201.840377304