Molecule SMILES: CN(C)C(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.12438, 1.41919, 1.03235
Dipole moment mu (Debye): 1.1242
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1218.1722
Zero-point vibrational energy (Hartree): 0.156902
Internal energy at 0 K (Hartree): -456.368958
Internal energy at 298.15 K (Hartree): -456.358891
Enthalpy at 298.15 K (Hartree): -456.357947
Free energy at 298.15 K (Hartree): -456.403895
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -1779.2942393921
Atomization energy at 298.15 K (kcal/mol): -1789.86274597
Atomization enthalpy at 298.15 K (kcal/mol): -1800.531653988
Atomization free energy at 298.15 K (kcal/mol): -1651.090385638