Molecule SMILES: c1nc(on1)N(=O)=O
Rotational constants A, B, C (GHz): 5.76455, 1.78025, 1.36019
Dipole moment mu (Debye): 2.594
Isotropic polarizability alpha (Bohr^3): 48.57
HOMO energy (Hartree): -0.3245
LUMO energy (Hartree): -0.1276
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 780.0555
Zero-point vibrational energy (Hartree): 0.048818
Internal energy at 0 K (Hartree): -466.545965
Internal energy at 298.15 K (Hartree): -466.540112
Enthalpy at 298.15 K (Hartree): -466.539168
Free energy at 298.15 K (Hartree): -466.577027
Heat capacity at 298.15 K (cal/mol K): 19.71
Atomization energy at 0 K (kcal/mol): -882.797231452
Atomization energy at 298.15 K (kcal/mol): -887.122650989
Atomization enthalpy at 298.15 K (kcal/mol): -891.862226466
Atomization free energy at 298.15 K (kcal/mol): -820.894096111