Molecule SMILES: NC1=C(O)N=NNC1=O
Rotational constants A, B, C (GHz): 2.445, 1.9271, 1.07833
Dipole moment mu (Debye): 2.0433
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1002.566
Zero-point vibrational energy (Hartree): 0.090959
Internal energy at 0 K (Hartree): -486.084296
Internal energy at 298.15 K (Hartree): -486.076827
Enthalpy at 298.15 K (Hartree): -486.075883
Free energy at 298.15 K (Hartree): -486.115982
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1304.143169574
Atomization energy at 298.15 K (kcal/mol): -1311.009373052
Atomization enthalpy at 298.15 K (kcal/mol): -1318.12030504
Atomization free energy at 298.15 K (kcal/mol): -1213.395955539