Molecule SMILES: CCCC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 5.20054, 0.66442, 0.64449
Dipole moment mu (Debye): 0.2141
Isotropic polarizability alpha (Bohr^3): 94.69
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1889.2018
Zero-point vibrational energy (Hartree): 0.228565
Internal energy at 0 K (Hartree): -352.341629
Internal energy at 298.15 K (Hartree): -352.331661
Enthalpy at 298.15 K (Hartree): -352.330717
Free energy at 298.15 K (Hartree): -352.377128
Heat capacity at 298.15 K (cal/mol K): 37.859
Atomization energy at 0 K (kcal/mol): -2332.0198543171
Atomization energy at 298.15 K (kcal/mol): -2347.9843107861
Atomization enthalpy at 298.15 K (kcal/mol): -2362.211194834
Atomization free energy at 298.15 K (kcal/mol): -2165.1840364871