Molecule SMILES: CC1=C(C=CC=CC1)C
Rotational constants A, B, C (GHz): 2.3166, 1.6455, 1.05621
Dipole moment mu (Debye): 0.6146
Isotropic polarizability alpha (Bohr^3): 95.49
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1199.8643
Zero-point vibrational energy (Hartree): 0.182997
Internal energy at 0 K (Hartree): -349.986146
Internal energy at 298.15 K (Hartree): -349.977121
Enthalpy at 298.15 K (Hartree): -349.976176
Free energy at 298.15 K (Hartree): -350.01964
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -2109.6363122981
Atomization energy at 298.15 K (kcal/mol): -2122.6382987781
Atomization enthalpy at 298.15 K (kcal/mol): -2134.492571297
Atomization free energy at 298.15 K (kcal/mol): -1968.284262467