Molecule SMILES: COc1cc(oc1)C#N
Rotational constants A, B, C (GHz): 6.84524, 0.87363, 0.77861
Dipole moment mu (Debye): 5.6085
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1373.2333
Zero-point vibrational energy (Hartree): 0.101215
Internal energy at 0 K (Hartree): -436.710506
Internal energy at 298.15 K (Hartree): -436.702585
Enthalpy at 298.15 K (Hartree): -436.701641
Free energy at 298.15 K (Hartree): -436.743337
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1515.7417144101
Atomization energy at 298.15 K (kcal/mol): -1523.214719091
Atomization enthalpy at 298.15 K (kcal/mol): -1530.918647084
Atomization free energy at 298.15 K (kcal/mol): -1419.951838051