Molecule SMILES: Cc1cccc(n1)C
Rotational constants A, B, C (GHz): 3.51111, 1.90882, 1.25571
Dipole moment mu (Debye): 1.3584
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 976.536
Zero-point vibrational energy (Hartree): 0.142921
Internal energy at 0 K (Hartree): -326.805628
Internal energy at 298.15 K (Hartree): -326.797683
Enthalpy at 298.15 K (Hartree): -326.796739
Free energy at 298.15 K (Hartree): -326.83941
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1751.9461421541
Atomization energy at 298.15 K (kcal/mol): -1762.0703723601
Atomization enthalpy at 298.15 K (kcal/mol): -1771.553915877
Atomization free energy at 298.15 K (kcal/mol): -1639.650269059