Molecule SMILES: c1coc(c1C#N)C=O
Rotational constants A, B, C (GHz): 2.32249, 1.60665, 0.94968
Dipole moment mu (Debye): 4.097
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1110.239
Zero-point vibrational energy (Hartree): 0.078186
Internal energy at 0 K (Hartree): -435.537127
Internal energy at 298.15 K (Hartree): -435.529853
Enthalpy at 298.15 K (Hartree): -435.528909
Free energy at 298.15 K (Hartree): -435.569398
Heat capacity at 298.15 K (cal/mol K): 25.867
Atomization energy at 0 K (kcal/mol): -1407.2874514131
Atomization energy at 298.15 K (kcal/mol): -1413.389348929
Atomization enthalpy at 298.15 K (kcal/mol): -1419.907284912
Atomization free energy at 298.15 K (kcal/mol): -1324.5171317861