Molecule SMILES: C#CC(=N)NC(=O)C=O
Rotational constants A, B, C (GHz): 4.05, 0.86265, 0.71117
Dipole moment mu (Debye): 6.6336
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1451.8659
Zero-point vibrational energy (Hartree): 0.086196
Internal energy at 0 K (Hartree): -452.727449
Internal energy at 298.15 K (Hartree): -452.718331
Enthalpy at 298.15 K (Hartree): -452.717386
Free energy at 298.15 K (Hartree): -452.76269
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1377.769428053
Atomization energy at 298.15 K (kcal/mol): -1383.602124208
Atomization enthalpy at 298.15 K (kcal/mol): -1390.712428687
Atomization free energy at 298.15 K (kcal/mol): -1289.869222351