Molecule SMILES: CNC(=O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.45669, 1.11203, 0.80801
Dipole moment mu (Debye): 4.4126
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1408.8888
Zero-point vibrational energy (Hartree): 0.145083
Internal energy at 0 K (Hartree): -439.078303
Internal energy at 298.15 K (Hartree): -439.067764
Enthalpy at 298.15 K (Hartree): -439.06682
Free energy at 298.15 K (Hartree): -439.114958
Heat capacity at 298.15 K (cal/mol K): 36.702
Atomization energy at 0 K (kcal/mol): -1745.8524022551
Atomization energy at 298.15 K (kcal/mol): -1755.23679935
Atomization enthalpy at 298.15 K (kcal/mol): -1765.312711363
Atomization free energy at 298.15 K (kcal/mol): -1625.720196768