Molecule SMILES: CC(C)C1=CCC(C)C1
Rotational constants A, B, C (GHz): 3.04399, 0.91784, 0.8571
Dipole moment mu (Debye): 0.1745
Isotropic polarizability alpha (Bohr^3): 95.57
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1558.887
Zero-point vibrational energy (Hartree): 0.22864
Internal energy at 0 K (Hartree): -352.388598
Internal energy at 298.15 K (Hartree): -352.378361
Enthalpy at 298.15 K (Hartree): -352.377417
Free energy at 298.15 K (Hartree): -352.42379
Heat capacity at 298.15 K (cal/mol K): 38.89
Atomization energy at 0 K (kcal/mol): -2361.493324538
Atomization energy at 298.15 K (kcal/mol): -2377.2889810861
Atomization enthalpy at 298.15 K (kcal/mol): -2391.515865134
Atomization free energy at 298.15 K (kcal/mol): -2194.4648614451