Molecule SMILES: C#CC1=NCC(=O)CO1
Rotational constants A, B, C (GHz): 5.09232, 1.04597, 0.88376
Dipole moment mu (Debye): 1.6054
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1222.3358
Zero-point vibrational energy (Hartree): 0.09937
Internal energy at 0 K (Hartree): -436.668899
Internal energy at 298.15 K (Hartree): -436.66074
Enthalpy at 298.15 K (Hartree): -436.659796
Free energy at 298.15 K (Hartree): -436.702747
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1489.6329474471
Atomization energy at 298.15 K (kcal/mol): -1496.956604986
Atomization enthalpy at 298.15 K (kcal/mol): -1504.660532979
Atomization free energy at 298.15 K (kcal/mol): -1394.481247741