Molecule SMILES: NC(=O)C(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.34353, 1.30547, 1.0286
Dipole moment mu (Debye): 3.2678
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1163.3806
Zero-point vibrational energy (Hartree): 0.097701
Internal energy at 0 K (Hartree): -473.822283
Internal energy at 298.15 K (Hartree): -473.812738
Enthalpy at 298.15 K (Hartree): -473.811794
Free energy at 298.15 K (Hartree): -473.857151
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1449.2069351401
Atomization energy at 298.15 K (kcal/mol): -1455.660237696
Atomization enthalpy at 298.15 K (kcal/mol): -1463.364165689
Atomization free energy at 298.15 K (kcal/mol): -1354.439270942