Molecule SMILES: c1coc(c1CO)C#N
Rotational constants A, B, C (GHz): 2.23787, 1.51029, 0.92164
Dipole moment mu (Debye): 4.2935
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1177.6093
Zero-point vibrational energy (Hartree): 0.101427
Internal energy at 0 K (Hartree): -436.71794
Internal energy at 298.15 K (Hartree): -436.709853
Enthalpy at 298.15 K (Hartree): -436.708909
Free energy at 298.15 K (Hartree): -436.751516
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1520.4066163161
Atomization energy at 298.15 K (kcal/mol): -1527.7754545031
Atomization enthalpy at 298.15 K (kcal/mol): -1535.479382496
Atomization free energy at 298.15 K (kcal/mol): -1425.084234162