Molecule SMILES: N=C1ON=NC(=O)N=C1
Rotational constants A, B, C (GHz): 2.06023, 1.19227, 0.94927
Dipole moment mu (Debye): 2.5742
Isotropic polarizability alpha (Bohr^3): 58.13
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): -0.1159
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1214.2505
Zero-point vibrational energy (Hartree): 0.06253
Internal energy at 0 K (Hartree): -484.942758
Internal energy at 298.15 K (Hartree): -484.933371
Enthalpy at 298.15 K (Hartree): -484.932427
Free energy at 298.15 K (Hartree): -484.982356
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1215.669420646
Atomization energy at 298.15 K (kcal/mol): -1219.554956374
Atomization enthalpy at 298.15 K (kcal/mol): -1225.479896352
Atomization free energy at 298.15 K (kcal/mol): -1143.258019591