Molecule SMILES: CC1=CC=CC=C(C1)C
Rotational constants A, B, C (GHz): 1.99219, 1.78567, 1.03386
Dipole moment mu (Debye): 0.8885
Isotropic polarizability alpha (Bohr^3): 96.39
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1222.1236
Zero-point vibrational energy (Hartree): 0.183096
Internal energy at 0 K (Hartree): -349.992597
Internal energy at 298.15 K (Hartree): -349.983763
Enthalpy at 298.15 K (Hartree): -349.982819
Free energy at 298.15 K (Hartree): -350.025637
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -2113.684372857
Atomization energy at 298.15 K (kcal/mol): -2126.8062135561
Atomization enthalpy at 298.15 K (kcal/mol): -2138.661113584
Atomization free energy at 298.15 K (kcal/mol): -1972.0474339401