Molecule SMILES: C#CC(=O)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.14305, 0.85791, 0.71074
Dipole moment mu (Debye): 5.3149
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1451.4119
Zero-point vibrational energy (Hartree): 0.08651
Internal energy at 0 K (Hartree): -452.732672
Internal energy at 298.15 K (Hartree): -452.723657
Enthalpy at 298.15 K (Hartree): -452.722713
Free energy at 298.15 K (Hartree): -452.767605
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1381.04690756
Atomization energy at 298.15 K (kcal/mol): -1386.944237142
Atomization enthalpy at 298.15 K (kcal/mol): -1394.05516913
Atomization free energy at 298.15 K (kcal/mol): -1292.953429086