Molecule SMILES: N=COC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.79705, 0.95946, 0.82215
Dipole moment mu (Debye): 2.5257
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1316.5535
Zero-point vibrational energy (Hartree): 0.10042
Internal energy at 0 K (Hartree): -470.011528
Internal energy at 298.15 K (Hartree): -470.003074
Enthalpy at 298.15 K (Hartree): -470.002129
Free energy at 298.15 K (Hartree): -470.046186
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1407.084766006
Atomization energy at 298.15 K (kcal/mol): -1414.222053372
Atomization enthalpy at 298.15 K (kcal/mol): -1421.925353856
Atomization free energy at 298.15 K (kcal/mol): -1311.825134752