Molecule SMILES: CC1=NC(=N)OC(N)=N1
Rotational constants A, B, C (GHz): 2.09369, 1.92756, 1.00983
Dipole moment mu (Debye): 5.6893
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1119.2599
Zero-point vibrational energy (Hartree): 0.112516
Internal energy at 0 K (Hartree): -450.189041
Internal energy at 298.15 K (Hartree): -450.180245
Enthalpy at 298.15 K (Hartree): -450.179301
Free energy at 298.15 K (Hartree): -450.224162
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1506.204832628
Atomization energy at 298.15 K (kcal/mol): -1514.01606466
Atomization enthalpy at 298.15 K (kcal/mol): -1522.312988658
Atomization free energy at 298.15 K (kcal/mol): -1404.498173908