Molecule SMILES: CC(=O)NC(=N)C#C
Rotational constants A, B, C (GHz): 4.47732, 1.23937, 0.9766
Dipole moment mu (Debye): 5.2364
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1132.3333
Zero-point vibrational energy (Hartree): 0.104885
Internal energy at 0 K (Hartree): -378.718797
Internal energy at 298.15 K (Hartree): -378.709985
Enthalpy at 298.15 K (Hartree): -378.709041
Free energy at 298.15 K (Hartree): -378.753316
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1412.521503982
Atomization energy at 298.15 K (kcal/mol): -1419.434770635
Atomization enthalpy at 298.15 K (kcal/mol): -1427.139326137
Atomization free energy at 298.15 K (kcal/mol): -1320.180417087