Molecule SMILES: CCC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.34399, 1.40125, 1.02387
Dipole moment mu (Debye): 0.1094
Isotropic polarizability alpha (Bohr^3): 90.85
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1283.8165
Zero-point vibrational energy (Hartree): 0.206448
Internal energy at 0 K (Hartree): -351.159145
Internal energy at 298.15 K (Hartree): -351.150154
Enthalpy at 298.15 K (Hartree): -351.149209
Free energy at 298.15 K (Hartree): -351.192874
Heat capacity at 298.15 K (cal/mol K): 35.242
Atomization energy at 0 K (kcal/mol): -2217.8521218751
Atomization energy at 298.15 K (kcal/mol): -2232.6525491491
Atomization enthalpy at 298.15 K (kcal/mol): -2245.692813678
Atomization free energy at 298.15 K (kcal/mol): -2063.2765748871