Molecule SMILES: C1CC=CC=CC=CC1
Rotational constants A, B, C (GHz): 1.9925, 1.8508, 1.11203
Dipole moment mu (Debye): 0.5289
Isotropic polarizability alpha (Bohr^3): 96.13
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1158.4733
Zero-point vibrational energy (Hartree): 0.185757
Internal energy at 0 K (Hartree): -349.962548
Internal energy at 298.15 K (Hartree): -349.954512
Enthalpy at 298.15 K (Hartree): -349.953568
Free energy at 298.15 K (Hartree): -349.994799
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -2094.8283549161
Atomization energy at 298.15 K (kcal/mol): -2108.4509477971
Atomization enthalpy at 298.15 K (kcal/mol): -2120.305847825
Atomization free energy at 298.15 K (kcal/mol): -1952.6963113981