Molecule SMILES: C1CCC2(CC1)CC2
Rotational constants A, B, C (GHz): 3.50088, 1.73548, 1.40483
Dipole moment mu (Debye): 0.1784
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 989.8003
Zero-point vibrational energy (Hartree): 0.203403
Internal energy at 0 K (Hartree): -313.087163
Internal energy at 298.15 K (Hartree): -313.079733
Enthalpy at 298.15 K (Hartree): -313.078789
Free energy at 298.15 K (Hartree): -313.118348
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -2076.530819985
Atomization energy at 298.15 K (kcal/mol): -2091.421608555
Atomization enthalpy at 298.15 K (kcal/mol): -2103.870132097
Atomization free energy at 298.15 K (kcal/mol): -1929.4860085061