Molecule SMILES: c1c(c[nH]c1O)CC#N
Rotational constants A, B, C (GHz): 3.996, 0.9302, 0.80758
Dipole moment mu (Debye): 4.6288
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1351.5176
Zero-point vibrational energy (Hartree): 0.113403
Internal energy at 0 K (Hartree): -416.855615
Internal energy at 298.15 K (Hartree): -416.847198
Enthalpy at 298.15 K (Hartree): -416.846254
Free energy at 298.15 K (Hartree): -416.889465
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1594.5279793961
Atomization energy at 298.15 K (kcal/mol): -1602.5782923571
Atomization enthalpy at 298.15 K (kcal/mol): -1610.875216355
Atomization free energy at 298.15 K (kcal/mol): -1492.6399705751