Molecule SMILES: COc1c(cn[nH]1)C#N
Rotational constants A, B, C (GHz): 2.35011, 1.55713, 0.94226
Dipole moment mu (Debye): 6.4428
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1161.425
Zero-point vibrational energy (Hartree): 0.102641
Internal energy at 0 K (Hartree): -432.889725
Internal energy at 298.15 K (Hartree): -432.881703
Enthalpy at 298.15 K (Hartree): -432.880759
Free energy at 298.15 K (Hartree): -432.922864
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1467.328140042
Atomization energy at 298.15 K (kcal/mol): -1474.7371388051
Atomization enthalpy at 298.15 K (kcal/mol): -1482.441066798
Atomization free energy at 298.15 K (kcal/mol): -1371.3713462891