Molecule SMILES: COc1c(nc[nH]1)C#N
Rotational constants A, B, C (GHz): 2.38529, 1.56453, 0.9506
Dipole moment mu (Debye): 9.0711
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1154.8651
Zero-point vibrational energy (Hartree): 0.102204
Internal energy at 0 K (Hartree): -432.902695
Internal energy at 298.15 K (Hartree): -432.894596
Enthalpy at 298.15 K (Hartree): -432.893651
Free energy at 298.15 K (Hartree): -432.93627
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1475.466931772
Atomization energy at 298.15 K (kcal/mol): -1482.827612342
Atomization enthalpy at 298.15 K (kcal/mol): -1490.530912826
Atomization free energy at 298.15 K (kcal/mol): -1379.783731943