Molecule SMILES: NC(=O)C#CC(O)CO
Rotational constants A, B, C (GHz): 4.2852, 0.60198, 0.56251
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1898.5127
Zero-point vibrational energy (Hartree): 0.12196
Internal energy at 0 K (Hartree): -475.011416
Internal energy at 298.15 K (Hartree): -475.000978
Enthalpy at 298.15 K (Hartree): -475.000033
Free energy at 298.15 K (Hartree): -475.048792
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -1567.546974923
Atomization energy at 298.15 K (kcal/mol): -1575.21701743
Atomization enthalpy at 298.15 K (kcal/mol): -1584.106309924
Atomization free energy at 298.15 K (kcal/mol): -1460.982141525