Molecule SMILES: c1(nc(on1)N(=O)=O)N
Rotational constants A, B, C (GHz): 4.74925, 1.1624, 0.93438
Dipole moment mu (Debye): 4.4807
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.1165
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1119.0153
Zero-point vibrational energy (Hartree): 0.065662
Internal energy at 0 K (Hartree): -521.901921
Internal energy at 298.15 K (Hartree): -521.894655
Enthalpy at 298.15 K (Hartree): -521.893711
Free energy at 298.15 K (Hartree): -521.934524
Heat capacity at 298.15 K (cal/mol K): 25.767
Atomization energy at 0 K (kcal/mol): -1053.36798285
Atomization energy at 298.15 K (kcal/mol): -1058.583837658
Atomization enthalpy at 298.15 K (kcal/mol): -1064.5087776361
Atomization free energy at 298.15 K (kcal/mol): -976.311132668