Molecule SMILES: NC(=O)NC(=O)OC=N
Rotational constants A, B, C (GHz): 5.16774, 0.77921, 0.68016
Dipole moment mu (Debye): 3.5265
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1542.5617
Zero-point vibrational energy (Hartree): 0.10029
Internal energy at 0 K (Hartree): -507.215316
Internal energy at 298.15 K (Hartree): -507.206159
Enthalpy at 298.15 K (Hartree): -507.205215
Free energy at 298.15 K (Hartree): -507.250491
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1398.287717335
Atomization energy at 298.15 K (kcal/mol): -1404.983238365
Atomization enthalpy at 298.15 K (kcal/mol): -1412.687166358
Atomization free energy at 298.15 K (kcal/mol): -1303.096484562