Molecule SMILES: CC1=CC(=CC=CC1)C
Rotational constants A, B, C (GHz): 2.26745, 1.53328, 0.99196
Dipole moment mu (Debye): 0.5814
Isotropic polarizability alpha (Bohr^3): 96.58
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1264.6675
Zero-point vibrational energy (Hartree): 0.182964
Internal energy at 0 K (Hartree): -349.990631
Internal energy at 298.15 K (Hartree): -349.981723
Enthalpy at 298.15 K (Hartree): -349.980779
Free energy at 298.15 K (Hartree): -350.023738
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -2112.4506901631
Atomization energy at 298.15 K (kcal/mol): -2125.5260951961
Atomization enthalpy at 298.15 K (kcal/mol): -2137.380995224
Atomization free energy at 298.15 K (kcal/mol): -1970.855794349