Molecule SMILES: C#CC(=O)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.7916, 1.37979, 0.92339
Dipole moment mu (Debye): 0.8235
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1160.1416
Zero-point vibrational energy (Hartree): 0.086795
Internal energy at 0 K (Hartree): -452.744615
Internal energy at 298.15 K (Hartree): -452.735663
Enthalpy at 298.15 K (Hartree): -452.734719
Free energy at 298.15 K (Hartree): -452.779498
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1388.541247547
Atomization energy at 298.15 K (kcal/mol): -1394.478110196
Atomization enthalpy at 298.15 K (kcal/mol): -1401.589042184
Atomization free energy at 298.15 K (kcal/mol): -1300.416393623