Molecule SMILES: CCc1ccccc1
Rotational constants A, B, C (GHz): 4.55219, 1.45847, 1.21069
Dipole moment mu (Debye): 0.2938
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1039.8799
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -310.746321
Internal energy at 298.15 K (Hartree): -310.738992
Enthalpy at 298.15 K (Hartree): -310.738048
Free energy at 298.15 K (Hartree): -310.778386
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1863.3346372351
Atomization energy at 298.15 K (kcal/mol): -1874.7345932381
Atomization enthalpy at 298.15 K (kcal/mol): -1884.81113276
Atomization free energy at 298.15 K (kcal/mol): -1743.5839572201