Molecule SMILES: CN=C(C#N)N(C)C=O
Rotational constants A, B, C (GHz): 2.6104, 1.22847, 0.8441
Dipole moment mu (Debye): 3.09
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1308.5721
Zero-point vibrational energy (Hartree): 0.122615
Internal energy at 0 K (Hartree): -434.100288
Internal energy at 298.15 K (Hartree): -434.090554
Enthalpy at 298.15 K (Hartree): -434.089609
Free energy at 298.15 K (Hartree): -434.135286
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1599.115697695
Atomization energy at 298.15 K (kcal/mol): -1607.227506538
Atomization enthalpy at 298.15 K (kcal/mol): -1616.116799032
Atomization free energy at 298.15 K (kcal/mol): -1490.954481401