Molecule SMILES: CC(=O)NC(=N)CC#N
Rotational constants A, B, C (GHz): 4.09005, 0.87451, 0.72686
Dipole moment mu (Debye): 4.6664
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1480.8855
Zero-point vibrational energy (Hartree): 0.123173
Internal energy at 0 K (Hartree): -434.126927
Internal energy at 298.15 K (Hartree): -434.117294
Enthalpy at 298.15 K (Hartree): -434.11635
Free energy at 298.15 K (Hartree): -434.162957
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1615.831909946
Atomization energy at 298.15 K (kcal/mol): -1624.007097198
Atomization enthalpy at 298.15 K (kcal/mol): -1632.897017201
Atomization free energy at 298.15 K (kcal/mol): -1508.31828294