Molecule SMILES: NC1=NOC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.15427, 1.54037, 1.03842
Dipole moment mu (Debye): 6.3782
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1034.9099
Zero-point vibrational energy (Hartree): 0.077113
Internal energy at 0 K (Hartree): -505.932637
Internal energy at 298.15 K (Hartree): -505.925046
Enthalpy at 298.15 K (Hartree): -505.924101
Free energy at 298.15 K (Hartree): -505.965325
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1221.246720638
Atomization energy at 298.15 K (kcal/mol): -1227.147815274
Atomization enthalpy at 298.15 K (kcal/mol): -1233.665123748
Atomization free energy at 298.15 K (kcal/mol): -1137.865834754