Molecule SMILES: c1c(coc1NC=N)O
Rotational constants A, B, C (GHz): 3.82392, 1.06625, 0.83377
Dipole moment mu (Debye): 2.5504
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1292.1118
Zero-point vibrational energy (Hartree): 0.113255
Internal energy at 0 K (Hartree): -453.964685
Internal energy at 298.15 K (Hartree): -453.956412
Enthalpy at 298.15 K (Hartree): -453.955467
Free energy at 298.15 K (Hartree): -453.997727
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1526.294533263
Atomization energy at 298.15 K (kcal/mol): -1534.434580011
Atomization enthalpy at 298.15 K (kcal/mol): -1542.7308765
Atomization free energy at 298.15 K (kcal/mol): -1423.643473498