Molecule SMILES: CC1CCC2CCC=C12
Rotational constants A, B, C (GHz): 2.69406, 1.47963, 1.06322
Dipole moment mu (Debye): 0.2663
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1220.5788
Zero-point vibrational energy (Hartree): 0.208737
Internal energy at 0 K (Hartree): -351.189745
Internal energy at 298.15 K (Hartree): -351.181453
Enthalpy at 298.15 K (Hartree): -351.180508
Free energy at 298.15 K (Hartree): -351.222566
Heat capacity at 298.15 K (cal/mol K): 33.22
Atomization energy at 0 K (kcal/mol): -2237.0538972751
Atomization energy at 298.15 K (kcal/mol): -2252.2929533401
Atomization enthalpy at 298.15 K (kcal/mol): -2265.333217869
Atomization free energy at 298.15 K (kcal/mol): -2081.908572115