Molecule SMILES: CC1CC(C)=CC1(C)C
Rotational constants A, B, C (GHz): 2.2813, 1.30704, 1.03868
Dipole moment mu (Debye): 0.2951
Isotropic polarizability alpha (Bohr^3): 95.29
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1343.6476
Zero-point vibrational energy (Hartree): 0.227418
Internal energy at 0 K (Hartree): -352.39115
Internal energy at 298.15 K (Hartree): -352.380768
Enthalpy at 298.15 K (Hartree): -352.379824
Free energy at 298.15 K (Hartree): -352.425472
Heat capacity at 298.15 K (cal/mol K): 40.291
Atomization energy at 0 K (kcal/mol): -2363.094727506
Atomization energy at 298.15 K (kcal/mol): -2378.7993952491
Atomization enthalpy at 298.15 K (kcal/mol): -2393.026279297
Atomization free energy at 298.15 K (kcal/mol): -2195.5203315831