Molecule SMILES: NC1=NOC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.11488, 1.54529, 1.03699
Dipole moment mu (Debye): 4.7334
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1053.5047
Zero-point vibrational energy (Hartree): 0.089198
Internal energy at 0 K (Hartree): -486.033837
Internal energy at 298.15 K (Hartree): -486.026058
Enthalpy at 298.15 K (Hartree): -486.025114
Free energy at 298.15 K (Hartree): -486.066979
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1272.479692943
Atomization energy at 298.15 K (kcal/mol): -1279.151368631
Atomization enthalpy at 298.15 K (kcal/mol): -1286.262300619
Atomization free energy at 298.15 K (kcal/mol): -1182.646132012