Molecule SMILES: NC(=O)C(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.94018, 1.16346, 0.8661
Dipole moment mu (Debye): 3.4803
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1264.6982
Zero-point vibrational energy (Hartree): 0.121822
Internal energy at 0 K (Hartree): -475.013343
Internal energy at 298.15 K (Hartree): -475.003757
Enthalpy at 298.15 K (Hartree): -475.002812
Free energy at 298.15 K (Hartree): -475.047895
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -1568.7561847661
Atomization energy at 298.15 K (kcal/mol): -1576.960864941
Atomization enthalpy at 298.15 K (kcal/mol): -1585.850157435
Atomization free energy at 298.15 K (kcal/mol): -1460.419265952