Molecule SMILES: NC(=O)C1N=COC1=O
Rotational constants A, B, C (GHz): 2.72148, 1.65244, 1.09872
Dipole moment mu (Debye): 1.8129
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1011.5293
Zero-point vibrational energy (Hartree): 0.089952
Internal energy at 0 K (Hartree): -489.954959
Internal energy at 298.15 K (Hartree): -489.947476
Enthalpy at 298.15 K (Hartree): -489.946532
Free energy at 298.15 K (Hartree): -489.987671
Heat capacity at 298.15 K (cal/mol K): 27.323
Atomization energy at 0 K (kcal/mol): -1383.85814788
Atomization energy at 298.15 K (kcal/mol): -1390.716193741
Atomization enthalpy at 298.15 K (kcal/mol): -1397.827125729
Atomization free energy at 298.15 K (kcal/mol): -1294.114948245