Molecule SMILES: Cc1cccc(c1)C
Rotational constants A, B, C (GHz): 3.58374, 1.7601, 1.19792
Dipole moment mu (Debye): 0.2951
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1026.6316
Zero-point vibrational energy (Hartree): 0.154648
Internal energy at 0 K (Hartree): -310.752381
Internal energy at 298.15 K (Hartree): -310.744258
Enthalpy at 298.15 K (Hartree): -310.743314
Free energy at 298.15 K (Hartree): -310.786957
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1867.137341775
Atomization energy at 298.15 K (kcal/mol): -1878.0390556321
Atomization enthalpy at 298.15 K (kcal/mol): -1888.115595154
Atomization free energy at 298.15 K (kcal/mol): -1748.962336859