Molecule SMILES: C#CC(=O)c1cnco1
Rotational constants A, B, C (GHz): 3.67862, 1.27814, 0.94856
Dipole moment mu (Debye): 3.1273
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1119.909
Zero-point vibrational energy (Hartree): 0.077337
Internal energy at 0 K (Hartree): -435.489239
Internal energy at 298.15 K (Hartree): -435.481813
Enthalpy at 298.15 K (Hartree): -435.480869
Free energy at 298.15 K (Hartree): -435.52187
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1377.2373004211
Atomization energy at 298.15 K (kcal/mol): -1383.243816569
Atomization enthalpy at 298.15 K (kcal/mol): -1389.761752552
Atomization free energy at 298.15 K (kcal/mol): -1294.692884034