Molecule SMILES: NC1CN(C(N)=O)C1=O
Rotational constants A, B, C (GHz): 3.11875, 1.22579, 0.92445
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1216.0783
Zero-point vibrational energy (Hartree): 0.125145
Internal energy at 0 K (Hartree): -471.263852
Internal energy at 298.15 K (Hartree): -471.254753
Enthalpy at 298.15 K (Hartree): -471.253809
Free energy at 298.15 K (Hartree): -471.298333
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1565.077727008
Atomization energy at 298.15 K (kcal/mol): -1573.587376557
Atomization enthalpy at 298.15 K (kcal/mol): -1582.47729656
Atomization free energy at 298.15 K (kcal/mol): -1456.336064889