Molecule SMILES: CC1CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.32075, 1.53233, 1.05223
Dipole moment mu (Debye): 0.4322
Isotropic polarizability alpha (Bohr^3): 94.87
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1216.1682
Zero-point vibrational energy (Hartree): 0.184249
Internal energy at 0 K (Hartree): -349.968528
Internal energy at 298.15 K (Hartree): -349.960086
Enthalpy at 298.15 K (Hartree): -349.959142
Free energy at 298.15 K (Hartree): -350.001199
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -2098.580858736
Atomization energy at 298.15 K (kcal/mol): -2111.9486829631
Atomization enthalpy at 298.15 K (kcal/mol): -2123.803582991
Atomization free energy at 298.15 K (kcal/mol): -1956.712368998