Molecule SMILES: NC(=O)C(O)C#CC#C
Rotational constants A, B, C (GHz): 3.56383, 0.78872, 0.67638
Dipole moment mu (Debye): 4.001
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1568.651
Zero-point vibrational energy (Hartree): 0.098305
Internal energy at 0 K (Hartree): -436.657888
Internal energy at 298.15 K (Hartree): -436.648487
Enthalpy at 298.15 K (Hartree): -436.647542
Free energy at 298.15 K (Hartree): -436.692852
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1482.723445848
Atomization energy at 298.15 K (kcal/mol): -1489.267737209
Atomization enthalpy at 298.15 K (kcal/mol): -1496.971037693
Atomization free energy at 298.15 K (kcal/mol): -1388.272046186