Molecule SMILES: c1c(coc1N)CC#N
Rotational constants A, B, C (GHz): 4.12861, 0.93172, 0.81268
Dipole moment mu (Debye): 3.4388
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1353.373
Zero-point vibrational energy (Hartree): 0.113432
Internal energy at 0 K (Hartree): -416.848208
Internal energy at 298.15 K (Hartree): -416.839862
Enthalpy at 298.15 K (Hartree): -416.838918
Free energy at 298.15 K (Hartree): -416.881983
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1589.880020233
Atomization energy at 298.15 K (kcal/mol): -1597.974886333
Atomization enthalpy at 298.15 K (kcal/mol): -1606.271810331
Atomization free energy at 298.15 K (kcal/mol): -1487.944948237