Molecule SMILES: Cc1cc(co1)CC#N
Rotational constants A, B, C (GHz): 4.02491, 0.92624, 0.80691
Dipole moment mu (Debye): 3.7409
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1395.1373
Zero-point vibrational energy (Hartree): 0.124384
Internal energy at 0 K (Hartree): -400.801155
Internal energy at 298.15 K (Hartree): -400.792653
Enthalpy at 298.15 K (Hartree): -400.791709
Free energy at 298.15 K (Hartree): -400.835375
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1708.9580106001
Atomization energy at 298.15 K (kcal/mol): -1717.844165549
Atomization enthalpy at 298.15 K (kcal/mol): -1726.734085552
Atomization free energy at 298.15 K (kcal/mol): -1600.9248061421