Molecule SMILES: CC1=CCCCC12CC2
Rotational constants A, B, C (GHz): 2.3079, 1.64467, 1.09038
Dipole moment mu (Debye): 0.1639
Isotropic polarizability alpha (Bohr^3): 92.61
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1204.4242
Zero-point vibrational energy (Hartree): 0.207636
Internal energy at 0 K (Hartree): -351.17219
Internal energy at 298.15 K (Hartree): -351.163606
Enthalpy at 298.15 K (Hartree): -351.162662
Free energy at 298.15 K (Hartree): -351.204864
Heat capacity at 298.15 K (cal/mol K): 34.844
Atomization energy at 0 K (kcal/mol): -2226.03797678
Atomization energy at 298.15 K (kcal/mol): -2241.0938002171
Atomization enthalpy at 298.15 K (kcal/mol): -2254.134692255
Atomization free energy at 298.15 K (kcal/mol): -2070.800407797