Molecule SMILES: NC(CO)C#CC#N
Rotational constants A, B, C (GHz): 6.45598, 0.78359, 0.71747
Dipole moment mu (Debye): 5.5721
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1461.496
Zero-point vibrational energy (Hartree): 0.106513
Internal energy at 0 K (Hartree): -378.690802
Internal energy at 298.15 K (Hartree): -378.681909
Enthalpy at 298.15 K (Hartree): -378.680965
Free energy at 298.15 K (Hartree): -378.724745
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1394.954389527
Atomization energy at 298.15 K (kcal/mol): -1401.816827951
Atomization enthalpy at 298.15 K (kcal/mol): -1409.521383453
Atomization free energy at 298.15 K (kcal/mol): -1302.251857448