Molecule SMILES: C1OC1C1=CC=NN1
Rotational constants A, B, C (GHz): 6.22296, 1.47126, 1.28786
Dipole moment mu (Debye): 2.6737
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 910.9278
Zero-point vibrational energy (Hartree): 0.109775
Internal energy at 0 K (Hartree): -378.715925
Internal energy at 298.15 K (Hartree): -378.709477
Enthalpy at 298.15 K (Hartree): -378.708532
Free energy at 298.15 K (Hartree): -378.74696
Heat capacity at 298.15 K (cal/mol K): 23.828
Atomization energy at 0 K (kcal/mol): -1410.7192981341
Atomization energy at 298.15 K (kcal/mol): -1419.1159960631
Atomization enthalpy at 298.15 K (kcal/mol): -1426.819924056
Atomization free energy at 298.15 K (kcal/mol): -1316.191969883