Molecule SMILES: c1c(onc1O)N
Rotational constants A, B, C (GHz): 8.00909, 2.08678, 1.65781
Dipole moment mu (Debye): 2.8238
Isotropic polarizability alpha (Bohr^3): 49.28
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 680.8995
Zero-point vibrational energy (Hartree): 0.079578
Internal energy at 0 K (Hartree): -376.570473
Internal energy at 298.15 K (Hartree): -376.564499
Enthalpy at 298.15 K (Hartree): -376.563555
Free energy at 298.15 K (Hartree): -376.599912
Heat capacity at 298.15 K (cal/mol K): 22.588
Atomization energy at 0 K (kcal/mol): -1086.961677165
Atomization energy at 298.15 K (kcal/mol): -1092.98890111
Atomization enthalpy at 298.15 K (kcal/mol): -1098.915096106
Atomization free energy at 298.15 K (kcal/mol): -1013.674901055