Molecule SMILES: NC(=O)CC(O)C#C
Rotational constants A, B, C (GHz): 4.44659, 1.16393, 0.95259
Dipole moment mu (Debye): 3.5367
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1148.7621
Zero-point vibrational energy (Hartree): 0.116823
Internal energy at 0 K (Hartree): -399.794458
Internal energy at 298.15 K (Hartree): -399.785604
Enthalpy at 298.15 K (Hartree): -399.78466
Free energy at 298.15 K (Hartree): -399.828407
Heat capacity at 298.15 K (cal/mol K): 31.903
Atomization energy at 0 K (kcal/mol): -1471.9277810121
Atomization energy at 298.15 K (kcal/mol): -1479.703245031
Atomization enthalpy at 298.15 K (kcal/mol): -1488.000796538
Atomization free energy at 298.15 K (kcal/mol): -1372.595616348