Molecule SMILES: CN=C(C#N)NCC=O
Rotational constants A, B, C (GHz): 3.06894, 0.95859, 0.7668
Dipole moment mu (Debye): 1.7757
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1422.8873
Zero-point vibrational energy (Hartree): 0.121721
Internal energy at 0 K (Hartree): -434.079284
Internal energy at 298.15 K (Hartree): -434.069291
Enthalpy at 298.15 K (Hartree): -434.068346
Free energy at 298.15 K (Hartree): -434.1152
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1585.935498659
Atomization energy at 298.15 K (kcal/mol): -1593.8847826711
Atomization enthalpy at 298.15 K (kcal/mol): -1602.774075165
Atomization free energy at 298.15 K (kcal/mol): -1478.350335627