Molecule SMILES: C#CC(=N)NC(=O)CO
Rotational constants A, B, C (GHz): 4.1301, 0.81526, 0.68378
Dipole moment mu (Debye): 6.4159
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1544.2759
Zero-point vibrational energy (Hartree): 0.109569
Internal energy at 0 K (Hartree): -453.919915
Internal energy at 298.15 K (Hartree): -453.909932
Enthalpy at 298.15 K (Hartree): -453.908988
Free energy at 298.15 K (Hartree): -453.956836
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1498.2009553331
Atomization energy at 298.15 K (kcal/mol): -1505.267961691
Atomization enthalpy at 298.15 K (kcal/mol): -1513.564885689
Atomization free energy at 298.15 K (kcal/mol): -1397.984002979