Molecule SMILES: NC(=O)C(O)C#CC=O
Rotational constants A, B, C (GHz): 3.29915, 0.79444, 0.66602
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1571.2504
Zero-point vibrational energy (Hartree): 0.098291
Internal energy at 0 K (Hartree): -473.824453
Internal energy at 298.15 K (Hartree): -473.81491
Enthalpy at 298.15 K (Hartree): -473.813966
Free energy at 298.15 K (Hartree): -473.860348
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1450.5686296701
Atomization energy at 298.15 K (kcal/mol): -1457.023187244
Atomization enthalpy at 298.15 K (kcal/mol): -1464.727115237
Atomization free energy at 298.15 K (kcal/mol): -1356.445417215