Molecule SMILES: Cc1ccccc1C
Rotational constants A, B, C (GHz): 3.16709, 2.15256, 1.3021
Dipole moment mu (Debye): 0.5519
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 951.2588
Zero-point vibrational energy (Hartree): 0.155304
Internal energy at 0 K (Hartree): -310.751165
Internal energy at 298.15 K (Hartree): -310.743605
Enthalpy at 298.15 K (Hartree): -310.742661
Free energy at 298.15 K (Hartree): -310.782636
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1866.374290831
Atomization energy at 298.15 K (kcal/mol): -1877.6292922551
Atomization enthalpy at 298.15 K (kcal/mol): -1887.705831777
Atomization free energy at 298.15 K (kcal/mol): -1746.2508704701