Molecule SMILES: Cn1cccc1CC#N
Rotational constants A, B, C (GHz): 3.0823, 1.25879, 1.00477
Dipole moment mu (Debye): 3.331
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1181.5081
Zero-point vibrational energy (Hartree): 0.13715
Internal energy at 0 K (Hartree): -380.921942
Internal energy at 298.15 K (Hartree): -380.913337
Enthalpy at 298.15 K (Hartree): -380.912393
Free energy at 298.15 K (Hartree): -380.955979
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1772.482001688
Atomization energy at 298.15 K (kcal/mol): -1782.1920759541
Atomization enthalpy at 298.15 K (kcal/mol): -1791.674991962
Atomization free energy at 298.15 K (kcal/mol): -1657.59639895