Molecule SMILES: Cc1ccc(o1)CC#N
Rotational constants A, B, C (GHz): 3.51573, 1.02538, 0.8691
Dipole moment mu (Debye): 4.1924
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1326.8706
Zero-point vibrational energy (Hartree): 0.124291
Internal energy at 0 K (Hartree): -400.803252
Internal energy at 298.15 K (Hartree): -400.794757
Enthalpy at 298.15 K (Hartree): -400.793813
Free energy at 298.15 K (Hartree): -400.837417
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1710.2738969731
Atomization energy at 298.15 K (kcal/mol): -1719.1644444851
Atomization enthalpy at 298.15 K (kcal/mol): -1728.054364488
Atomization free energy at 298.15 K (kcal/mol): -1602.2061795201