Molecule SMILES: CC(C=O)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.96626, 1.54891, 1.22809
Dipole moment mu (Debye): 2.8057
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1076.7711
Zero-point vibrational energy (Hartree): 0.109886
Internal energy at 0 K (Hartree): -453.998622
Internal energy at 298.15 K (Hartree): -453.988906
Enthalpy at 298.15 K (Hartree): -453.987962
Free energy at 298.15 K (Hartree): -454.033677
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1547.5903061961
Atomization energy at 298.15 K (kcal/mol): -1554.824857457
Atomization enthalpy at 298.15 K (kcal/mol): -1563.121781455
Atomization free energy at 298.15 K (kcal/mol): -1446.2024220481