Molecule SMILES: OC1C2NC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.11096, 1.33582, 1.02774
Dipole moment mu (Debye): 2.1997
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1093.9641
Zero-point vibrational energy (Hartree): 0.099519
Internal energy at 0 K (Hartree): -473.789123
Internal energy at 298.15 K (Hartree): -473.781094
Enthalpy at 298.15 K (Hartree): -473.78015
Free energy at 298.15 K (Hartree): -473.822076
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1428.3987367001
Atomization energy at 298.15 K (kcal/mol): -1435.8033429001
Atomization enthalpy at 298.15 K (kcal/mol): -1443.507270893
Atomization free energy at 298.15 K (kcal/mol): -1332.429392767