Molecule SMILES: CNC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.63734, 1.33551, 1.04373
Dipole moment mu (Debye): 0.9805
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1063.0539
Zero-point vibrational energy (Hartree): 0.09316
Internal energy at 0 K (Hartree): -398.603161
Internal energy at 298.15 K (Hartree): -398.594499
Enthalpy at 298.15 K (Hartree): -398.593555
Free energy at 298.15 K (Hartree): -398.63705
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1352.229811753
Atomization energy at 298.15 K (kcal/mol): -1358.348652012
Atomization enthalpy at 298.15 K (kcal/mol): -1365.460211509
Atomization free energy at 298.15 K (kcal/mol): -1266.230958321