Molecule SMILES: CC1CCCC=C(C)C1
Rotational constants A, B, C (GHz): 1.92734, 1.48805, 0.91371
Dipole moment mu (Debye): 0.2266
Isotropic polarizability alpha (Bohr^3): 95.24
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1395.8617
Zero-point vibrational energy (Hartree): 0.230142
Internal energy at 0 K (Hartree): -352.386055
Internal energy at 298.15 K (Hartree): -352.376433
Enthalpy at 298.15 K (Hartree): -352.375489
Free energy at 298.15 K (Hartree): -352.419973
Heat capacity at 298.15 K (cal/mol K): 37.739
Atomization energy at 0 K (kcal/mol): -2359.897569151
Atomization energy at 298.15 K (kcal/mol): -2376.0791437341
Atomization enthalpy at 298.15 K (kcal/mol): -2390.306027782
Atomization free energy at 298.15 K (kcal/mol): -2192.0696595921