Molecule SMILES: NC1=NCC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.03633, 1.5152, 1.05109
Dipole moment mu (Debye): 1.9297
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1065.0458
Zero-point vibrational energy (Hartree): 0.102143
Internal energy at 0 K (Hartree): -470.057939
Internal energy at 298.15 K (Hartree): -470.050195
Enthalpy at 298.15 K (Hartree): -470.049251
Free energy at 298.15 K (Hartree): -470.090461
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1436.208086205
Atomization energy at 298.15 K (kcal/mol): -1443.790904961
Atomization enthalpy at 298.15 K (kcal/mol): -1451.494832954
Atomization free energy at 298.15 K (kcal/mol): -1339.608095727