Molecule SMILES: NC1=COC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.29514, 1.44041, 1.00352
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1090.3944
Zero-point vibrational energy (Hartree): 0.103066
Internal energy at 0 K (Hartree): -470.062888
Internal energy at 298.15 K (Hartree): -470.055237
Enthalpy at 298.15 K (Hartree): -470.054293
Free energy at 298.15 K (Hartree): -470.095046
Heat capacity at 298.15 K (cal/mol K): 29.165
Atomization energy at 0 K (kcal/mol): -1439.313628246
Atomization energy at 298.15 K (kcal/mol): -1446.954805339
Atomization enthalpy at 298.15 K (kcal/mol): -1454.658733332
Atomization free energy at 298.15 K (kcal/mol): -1342.485224492