Molecule SMILES: c1nc(nnn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.36478, 1.33301, 1.09079
Dipole moment mu (Debye): 3.0929
Isotropic polarizability alpha (Bohr^3): 57.16
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.1349
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 986.8345
Zero-point vibrational energy (Hartree): 0.05342
Internal energy at 0 K (Hartree): -500.792147
Internal energy at 298.15 K (Hartree): -500.785388
Enthalpy at 298.15 K (Hartree): -500.784444
Free energy at 298.15 K (Hartree): -500.824628
Heat capacity at 298.15 K (cal/mol K): 22.913
Atomization energy at 0 K (kcal/mol): -972.555491303
Atomization energy at 298.15 K (kcal/mol): -977.20094043
Atomization enthalpy at 298.15 K (kcal/mol): -982.532884403
Atomization free energy at 298.15 K (kcal/mol): -902.055482662