Molecule SMILES: c1c(coc1C#N)C#N
Rotational constants A, B, C (GHz): 6.57759, 0.9041, 0.79485
Dipole moment mu (Debye): 1.5123
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1280.0164
Zero-point vibrational energy (Hartree): 0.067466
Internal energy at 0 K (Hartree): -414.459614
Internal energy at 298.15 K (Hartree): -414.452563
Enthalpy at 298.15 K (Hartree): -414.451619
Free energy at 298.15 K (Hartree): -414.49157
Heat capacity at 298.15 K (cal/mol K): 25.152
Atomization energy at 0 K (kcal/mol): -1346.719027715
Atomization energy at 298.15 K (kcal/mol): -1352.0723069941
Atomization enthalpy at 298.15 K (kcal/mol): -1357.997246972
Atomization free energy at 298.15 K (kcal/mol): -1270.3844403921