Molecule SMILES: Cc1ccc(cc1)C#N
Rotational constants A, B, C (GHz): 5.52571, 0.98026, 0.83689
Dipole moment mu (Debye): 5.1296
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1323.9224
Zero-point vibrational energy (Hartree): 0.126154
Internal energy at 0 K (Hartree): -363.708107
Internal energy at 298.15 K (Hartree): -363.700078
Enthalpy at 298.15 K (Hartree): -363.699133
Free energy at 298.15 K (Hartree): -363.742596
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1787.245405931
Atomization energy at 298.15 K (kcal/mol): -1796.4290001461
Atomization enthalpy at 298.15 K (kcal/mol): -1805.31829264
Atomization free energy at 298.15 K (kcal/mol): -1679.6370250661