Molecule SMILES: Cc1ccc(cc1)C
Rotational constants A, B, C (GHz): 5.41001, 1.43018, 1.14724
Dipole moment mu (Debye): 0.0064
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1068.221
Zero-point vibrational energy (Hartree): 0.154593
Internal energy at 0 K (Hartree): -310.752322
Internal energy at 298.15 K (Hartree): -310.744169
Enthalpy at 298.15 K (Hartree): -310.743225
Free energy at 298.15 K (Hartree): -310.787271
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1867.100318744
Atomization energy at 298.15 K (kcal/mol): -1877.9832073311
Atomization enthalpy at 298.15 K (kcal/mol): -1888.059746853
Atomization free energy at 298.15 K (kcal/mol): -1749.159374685