Molecule SMILES: CC1CCCC(C)=C1
Rotational constants A, B, C (GHz): 2.95079, 1.68811, 1.15628
Dipole moment mu (Debye): 0.2749
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1120.5178
Zero-point vibrational energy (Hartree): 0.201406
Internal energy at 0 K (Hartree): -313.106019
Internal energy at 298.15 K (Hartree): -313.097542
Enthalpy at 298.15 K (Hartree): -313.096597
Free energy at 298.15 K (Hartree): -313.138461
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -2088.363129689
Atomization energy at 298.15 K (kcal/mol): -2102.596916336
Atomization enthalpy at 298.15 K (kcal/mol): -2115.044812369
Atomization free energy at 298.15 K (kcal/mol): -1942.1070970231