Molecule SMILES: CN(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.33904, 1.44187, 1.08968
Dipole moment mu (Debye): 3.8983
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 999.2124
Zero-point vibrational energy (Hartree): 0.093284
Internal energy at 0 K (Hartree): -398.609762
Internal energy at 298.15 K (Hartree): -398.601421
Enthalpy at 298.15 K (Hartree): -398.600477
Free energy at 298.15 K (Hartree): -398.642942
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1356.371998662
Atomization energy at 298.15 K (kcal/mol): -1362.69226931
Atomization enthalpy at 298.15 K (kcal/mol): -1369.803828807
Atomization free energy at 298.15 K (kcal/mol): -1269.928241349