Molecule SMILES: C1CC1CCC2(CC2)O
Rotational constants A, B, C (GHz): 4.19005, 0.69818, 0.68034
Dipole moment mu (Debye): 1.3998
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1771.0985
Zero-point vibrational energy (Hartree): 0.204594
Internal energy at 0 K (Hartree): -388.263177
Internal energy at 298.15 K (Hartree): -388.253298
Enthalpy at 298.15 K (Hartree): -388.252353
Free energy at 298.15 K (Hartree): -388.298706
Heat capacity at 298.15 K (cal/mol K): 37.452
Atomization energy at 0 K (kcal/mol): -2146.4572854
Atomization energy at 298.15 K (kcal/mol): -2160.699857173
Atomization enthalpy at 298.15 K (kcal/mol): -2173.740121702
Atomization free energy at 298.15 K (kcal/mol): -1992.75523094