Molecule SMILES: c1c(coc1C#N)C=O
Rotational constants A, B, C (GHz): 7.21991, 0.86753, 0.77447
Dipole moment mu (Debye): 1.7941
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1324.3147
Zero-point vibrational energy (Hartree): 0.078018
Internal energy at 0 K (Hartree): -435.534286
Internal energy at 298.15 K (Hartree): -435.526926
Enthalpy at 298.15 K (Hartree): -435.525981
Free energy at 298.15 K (Hartree): -435.566665
Heat capacity at 298.15 K (cal/mol K): 25.935
Atomization energy at 0 K (kcal/mol): -1405.5046983441
Atomization energy at 298.15 K (kcal/mol): -1411.552630086
Atomization enthalpy at 298.15 K (kcal/mol): -1418.06993856
Atomization free energy at 298.15 K (kcal/mol): -1322.802149689