Molecule SMILES: CCCC1(CCCC1)C
Rotational constants A, B, C (GHz): 3.2495, 0.85427, 0.83626
Dipole moment mu (Debye): 0.0661
Isotropic polarizability alpha (Bohr^3): 95.3
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3645
Electronic spatial extent r2 (Bohr^2): 1616.505
Zero-point vibrational energy (Hartree): 0.252803
Internal energy at 0 K (Hartree): -353.586759
Internal energy at 298.15 K (Hartree): -353.576216
Enthalpy at 298.15 K (Hartree): -353.575272
Free energy at 298.15 K (Hartree): -353.622383
Heat capacity at 298.15 K (cal/mol K): 40.005
Atomization energy at 0 K (kcal/mol): -2485.498515573
Atomization energy at 298.15 K (kcal/mol): -2502.8792598551
Atomization enthalpy at 298.15 K (kcal/mol): -2518.292135913
Atomization free energy at 298.15 K (kcal/mol): -2305.3701745961