Molecule SMILES: C(C#CC(=N)NC=O)O
Rotational constants A, B, C (GHz): 5.1582, 0.60226, 0.55373
Dipole moment mu (Debye): 3.5921
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1893.0127
Zero-point vibrational energy (Hartree): 0.1116
Internal energy at 0 K (Hartree): -453.932126
Internal energy at 298.15 K (Hartree): -453.922497
Enthalpy at 298.15 K (Hartree): -453.921553
Free energy at 298.15 K (Hartree): -453.968925
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1505.863467732
Atomization energy at 298.15 K (kcal/mol): -1513.152612276
Atomization enthalpy at 298.15 K (kcal/mol): -1521.449536274
Atomization free energy at 298.15 K (kcal/mol): -1405.5699592801