Molecule SMILES: CC1CCC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.01903, 1.10025, 1.01761
Dipole moment mu (Debye): 0.2226
Isotropic polarizability alpha (Bohr^3): 95.26
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1369.4321
Zero-point vibrational energy (Hartree): 0.229374
Internal energy at 0 K (Hartree): -352.389801
Internal energy at 298.15 K (Hartree): -352.380129
Enthalpy at 298.15 K (Hartree): -352.379185
Free energy at 298.15 K (Hartree): -352.423421
Heat capacity at 298.15 K (cal/mol K): 38.643
Atomization energy at 0 K (kcal/mol): -2362.248217865
Atomization energy at 298.15 K (kcal/mol): -2378.3984169981
Atomization enthalpy at 298.15 K (kcal/mol): -2392.625301046
Atomization free energy at 298.15 K (kcal/mol): -2194.2333106241