Molecule SMILES: NC1=C(OC=N)ON=N1
Rotational constants A, B, C (GHz): 3.55083, 1.1532, 0.87387
Dipole moment mu (Debye): 1.6504
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1220.2825
Zero-point vibrational energy (Hartree): 0.088089
Internal energy at 0 K (Hartree): -486.020384
Internal energy at 298.15 K (Hartree): -486.011954
Enthalpy at 298.15 K (Hartree): -486.01101
Free energy at 298.15 K (Hartree): -486.054904
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1264.037814366
Atomization energy at 298.15 K (kcal/mol): -1270.300981695
Atomization enthalpy at 298.15 K (kcal/mol): -1277.411913683
Atomization free energy at 298.15 K (kcal/mol): -1175.0689608371