Molecule SMILES: CCC1(C)CCC1(C)C
Rotational constants A, B, C (GHz): 2.23194, 1.21802, 1.17677
Dipole moment mu (Debye): 0.0758
Isotropic polarizability alpha (Bohr^3): 95.21
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3456
Electronic spatial extent r2 (Bohr^2): 1332.9877
Zero-point vibrational energy (Hartree): 0.250638
Internal energy at 0 K (Hartree): -353.562371
Internal energy at 298.15 K (Hartree): -353.551634
Enthalpy at 298.15 K (Hartree): -353.55069
Free energy at 298.15 K (Hartree): -353.596955
Heat capacity at 298.15 K (cal/mol K): 42.409
Atomization energy at 0 K (kcal/mol): -2470.194826081
Atomization energy at 298.15 K (kcal/mol): -2487.4538336171
Atomization enthalpy at 298.15 K (kcal/mol): -2502.866709675
Atomization free energy at 298.15 K (kcal/mol): -2289.413875744