Molecule SMILES: CC(C1CC1)C1CC1C
Rotational constants A, B, C (GHz): 2.26794, 1.19403, 0.8799
Dipole moment mu (Debye): 0.1634
Isotropic polarizability alpha (Bohr^3): 92.86
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 1447.2403
Zero-point vibrational energy (Hartree): 0.228438
Internal energy at 0 K (Hartree): -352.336181
Internal energy at 298.15 K (Hartree): -352.326034
Enthalpy at 298.15 K (Hartree): -352.32509
Free energy at 298.15 K (Hartree): -352.371201
Heat capacity at 298.15 K (cal/mol K): 38.899
Atomization energy at 0 K (kcal/mol): -2328.6011852851
Atomization energy at 298.15 K (kcal/mol): -2344.4533176431
Atomization enthalpy at 298.15 K (kcal/mol): -2358.680201691
Atomization free energy at 298.15 K (kcal/mol): -2161.464790644