Molecule SMILES: C#CCN(C=N)C=O
Rotational constants A, B, C (GHz): 2.6315, 1.66108, 1.09696
Dipole moment mu (Debye): 3.7252
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1036.8775
Zero-point vibrational energy (Hartree): 0.105742
Internal energy at 0 K (Hartree): -378.705442
Internal energy at 298.15 K (Hartree): -378.697038
Enthalpy at 298.15 K (Hartree): -378.696094
Free energy at 298.15 K (Hartree): -378.739166
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1404.141121287
Atomization energy at 298.15 K (kcal/mol): -1411.310411612
Atomization enthalpy at 298.15 K (kcal/mol): -1419.014967114
Atomization free energy at 298.15 K (kcal/mol): -1311.301164737