Molecule SMILES: CC1=CCC2CCCC12
Rotational constants A, B, C (GHz): 2.52888, 1.59485, 1.15862
Dipole moment mu (Debye): 0.2254
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1166.4601
Zero-point vibrational energy (Hartree): 0.20892
Internal energy at 0 K (Hartree): -351.198338
Internal energy at 298.15 K (Hartree): -351.190073
Enthalpy at 298.15 K (Hartree): -351.189128
Free energy at 298.15 K (Hartree): -351.231238
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -2242.446082112
Atomization energy at 298.15 K (kcal/mol): -2257.7020809201
Atomization enthalpy at 298.15 K (kcal/mol): -2270.742345449
Atomization free energy at 298.15 K (kcal/mol): -2087.3503301631