Molecule SMILES: c1c(onc1O)C(=N)N
Rotational constants A, B, C (GHz): 4.58648, 1.06542, 0.86506
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1239.6952
Zero-point vibrational energy (Hartree): 0.101851
Internal energy at 0 K (Hartree): -470.008845
Internal energy at 298.15 K (Hartree): -470.000946
Enthalpy at 298.15 K (Hartree): -470.000002
Free energy at 298.15 K (Hartree): -470.041512
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1405.401159359
Atomization energy at 298.15 K (kcal/mol): -1412.88671422
Atomization enthalpy at 298.15 K (kcal/mol): -1420.590642213
Atomization free energy at 298.15 K (kcal/mol): -1308.892157686