Molecule SMILES: C1CN(C(=N1)C=O)C=O
Rotational constants A, B, C (GHz): 2.09199, 1.80226, 0.99328
Dipole moment mu (Debye): 5.6663
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1122.2143
Zero-point vibrational energy (Hartree): 0.112594
Internal energy at 0 K (Hartree): -453.979231
Internal energy at 298.15 K (Hartree): -453.970892
Enthalpy at 298.15 K (Hartree): -453.969948
Free energy at 298.15 K (Hartree): -454.013484
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1535.422279177
Atomization energy at 298.15 K (kcal/mol): -1543.520910331
Atomization enthalpy at 298.15 K (kcal/mol): -1551.817834329
Atomization free energy at 298.15 K (kcal/mol): -1433.531132811