Molecule SMILES: C1CC=CC=CC1
Rotational constants A, B, C (GHz): 3.4114, 3.29154, 1.78693
Dipole moment mu (Debye): 0.654
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 731.1849
Zero-point vibrational energy (Hartree): 0.151159
Internal energy at 0 K (Hartree): -272.600604
Internal energy at 298.15 K (Hartree): -272.594192
Enthalpy at 298.15 K (Hartree): -272.593248
Free energy at 298.15 K (Hartree): -272.631206
Heat capacity at 298.15 K (cal/mol K): 24.671
Atomization energy at 0 K (kcal/mol): -1675.74395923
Atomization energy at 298.15 K (kcal/mol): -1686.8301607331
Atomization enthalpy at 298.15 K (kcal/mol): -1696.314331759
Atomization free energy at 298.15 K (kcal/mol): -1564.2023519531