Molecule SMILES: NC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.17832, 2.04972, 1.37513
Dipole moment mu (Debye): 4.0153
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 815.3772
Zero-point vibrational energy (Hartree): 0.085843
Internal energy at 0 K (Hartree): -410.888423
Internal energy at 298.15 K (Hartree): -410.881663
Enthalpy at 298.15 K (Hartree): -410.880719
Free energy at 298.15 K (Hartree): -410.919513
Heat capacity at 298.15 K (cal/mol K): 24.661
Atomization energy at 0 K (kcal/mol): -1221.755002928
Atomization energy at 298.15 K (kcal/mol): -1228.177557543
Atomization enthalpy at 298.15 K (kcal/mol): -1234.696121035
Atomization free energy at 298.15 K (kcal/mol): -1140.016935606