Molecule SMILES: CC(NC(N)=O)C(N)=O
Rotational constants A, B, C (GHz): 2.58014, 1.14288, 0.92785
Dipole moment mu (Debye): 3.8703
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1294.6564
Zero-point vibrational energy (Hartree): 0.147724
Internal energy at 0 K (Hartree): -472.488055
Internal energy at 298.15 K (Hartree): -472.47816
Enthalpy at 298.15 K (Hartree): -472.477216
Free energy at 298.15 K (Hartree): -472.523062
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -1705.424507421
Atomization energy at 298.15 K (kcal/mol): -1715.211765294
Atomization enthalpy at 298.15 K (kcal/mol): -1725.287677307
Atomization free energy at 298.15 K (kcal/mol): -1583.641953264