Molecule SMILES: CC1CC=CCC(C)C1
Rotational constants A, B, C (GHz): 2.01275, 1.43771, 0.89667
Dipole moment mu (Debye): 0.228
Isotropic polarizability alpha (Bohr^3): 94.49
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1402.9695
Zero-point vibrational energy (Hartree): 0.230188
Internal energy at 0 K (Hartree): -352.381361
Internal energy at 298.15 K (Hartree): -352.371766
Enthalpy at 298.15 K (Hartree): -352.370822
Free energy at 298.15 K (Hartree): -352.41526
Heat capacity at 298.15 K (cal/mol K): 37.688
Atomization energy at 0 K (kcal/mol): -2356.9520419051
Atomization energy at 298.15 K (kcal/mol): -2373.1505592311
Atomization enthalpy at 298.15 K (kcal/mol): -2387.377443279
Atomization free energy at 298.15 K (kcal/mol): -2189.112209675