Molecule SMILES: C1CC23CCC=C2CC13
Rotational constants A, B, C (GHz): 3.15327, 1.59074, 1.25381
Dipole moment mu (Debye): 0.4552
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1071.9715
Zero-point vibrational energy (Hartree): 0.184888
Internal energy at 0 K (Hartree): -349.928076
Internal energy at 298.15 K (Hartree): -349.920613
Enthalpy at 298.15 K (Hartree): -349.919668
Free energy at 298.15 K (Hartree): -349.959803
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -2073.196864668
Atomization energy at 298.15 K (kcal/mol): -2087.1790202061
Atomization enthalpy at 298.15 K (kcal/mol): -2099.033292725
Atomization free energy at 298.15 K (kcal/mol): -1930.7360064341