Molecule SMILES: CC1CCC11CCC=C1
Rotational constants A, B, C (GHz): 2.7669, 1.28868, 1.16897
Dipole moment mu (Debye): 0.062
Isotropic polarizability alpha (Bohr^3): 91.45
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1215.6408
Zero-point vibrational energy (Hartree): 0.207229
Internal energy at 0 K (Hartree): -351.164604
Internal energy at 298.15 K (Hartree): -351.155959
Enthalpy at 298.15 K (Hartree): -351.155014
Free energy at 298.15 K (Hartree): -351.197688
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -2221.277693506
Atomization energy at 298.15 K (kcal/mol): -2236.2952388941
Atomization enthalpy at 298.15 K (kcal/mol): -2249.335503423
Atomization free energy at 298.15 K (kcal/mol): -2066.2974032131