Molecule SMILES: CN1C=NC(OC=N)=N1
Rotational constants A, B, C (GHz): 6.98078, 0.87791, 0.7837
Dipole moment mu (Debye): 5.3659
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1399.639
Zero-point vibrational energy (Hartree): 0.113864
Internal energy at 0 K (Hartree): -450.146094
Internal energy at 298.15 K (Hartree): -450.137766
Enthalpy at 298.15 K (Hartree): -450.136822
Free energy at 298.15 K (Hartree): -450.18041
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1479.255203605
Atomization energy at 298.15 K (kcal/mol): -1487.360109849
Atomization enthalpy at 298.15 K (kcal/mol): -1495.657033847
Atomization free energy at 298.15 K (kcal/mol): -1377.04340014