Molecule SMILES: C1CCC2(C1)CC2
Rotational constants A, B, C (GHz): 5.05436, 2.17854, 1.84194
Dipole moment mu (Debye): 0.217
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3514
Electronic spatial extent r2 (Bohr^2): 771.873
Zero-point vibrational energy (Hartree): 0.173923
Internal energy at 0 K (Hartree): -273.789697
Internal energy at 298.15 K (Hartree): -273.783023
Enthalpy at 298.15 K (Hartree): -273.782079
Free energy at 298.15 K (Hartree): -273.820672
Heat capacity at 298.15 K (cal/mol K): 26.286
Atomization energy at 0 K (kcal/mol): -1794.058898653
Atomization energy at 298.15 K (kcal/mol): -1806.7577982861
Atomization enthalpy at 298.15 K (kcal/mol): -1817.427961322
Atomization free energy at 298.15 K (kcal/mol): -1669.380390461