Molecule SMILES: c1coc(n1)C#CC=O
Rotational constants A, B, C (GHz): 8.25181, 0.68555, 0.63296
Dipole moment mu (Debye): 4.8255
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1614.2577
Zero-point vibrational energy (Hartree): 0.077465
Internal energy at 0 K (Hartree): -435.487524
Internal energy at 298.15 K (Hartree): -435.479894
Enthalpy at 298.15 K (Hartree): -435.47895
Free energy at 298.15 K (Hartree): -435.521079
Heat capacity at 298.15 K (cal/mol K): 25.876
Atomization energy at 0 K (kcal/mol): -1376.1611224861
Atomization energy at 298.15 K (kcal/mol): -1382.0396267981
Atomization enthalpy at 298.15 K (kcal/mol): -1388.557562781
Atomization free energy at 298.15 K (kcal/mol): -1294.1965244151