Molecule SMILES: c1coc(c1C#N)C#N
Rotational constants A, B, C (GHz): 2.03, 1.90977, 0.98402
Dipole moment mu (Debye): 5.9682
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1067.8721
Zero-point vibrational energy (Hartree): 0.06745
Internal energy at 0 K (Hartree): -414.458193
Internal energy at 298.15 K (Hartree): -414.451162
Enthalpy at 298.15 K (Hartree): -414.450218
Free energy at 298.15 K (Hartree): -414.490163
Heat capacity at 298.15 K (cal/mol K): 25.152
Atomization energy at 0 K (kcal/mol): -1345.827337426
Atomization energy at 298.15 K (kcal/mol): -1351.1931668851
Atomization enthalpy at 298.15 K (kcal/mol): -1357.118106863
Atomization free energy at 298.15 K (kcal/mol): -1269.501535229