Molecule SMILES: CNC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.95523, 1.22906, 0.94328
Dipole moment mu (Debye): 4.5264
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1190.197
Zero-point vibrational energy (Hartree): 0.114559
Internal energy at 0 K (Hartree): -450.173857
Internal energy at 298.15 K (Hartree): -450.165687
Enthalpy at 298.15 K (Hartree): -450.164743
Free energy at 298.15 K (Hartree): -450.20771
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1496.676735972
Atomization energy at 298.15 K (kcal/mol): -1504.880788638
Atomization enthalpy at 298.15 K (kcal/mol): -1513.177712636
Atomization free energy at 298.15 K (kcal/mol): -1394.17439584