Molecule SMILES: CNC(=O)C(O)C#CC
Rotational constants A, B, C (GHz): 2.18632, 1.01718, 0.72628
Dipole moment mu (Debye): 4.5924
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1570.5012
Zero-point vibrational energy (Hartree): 0.144929
Internal energy at 0 K (Hartree): -439.090951
Internal energy at 298.15 K (Hartree): -439.080078
Enthalpy at 298.15 K (Hartree): -439.079134
Free energy at 298.15 K (Hartree): -439.12907
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -1753.789136087
Atomization energy at 298.15 K (kcal/mol): -1762.963945176
Atomization enthalpy at 298.15 K (kcal/mol): -1773.039857189
Atomization free energy at 298.15 K (kcal/mol): -1634.575603776